V83

(1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid

Created:2023-09-11
Last modified:  2024-04-17

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count2
Bond Count51
Aromatic Bond Count5
2D diagram of V83

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Chemical Component Summary

Name(1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1~{R},6~{R})-6-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4~{H}-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
FormulaC19 H23 N O5 S
Molecular Weight377.455
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C1CC=CCC1C(=O)Nc1sc2CCCCCc2c1C(=O)OC
SMILESCACTVS3.385COC(=O)c1c(NC(=O)[CH]2CC=CC[CH]2C(O)=O)sc3CCCCCc13
SMILESOpenEye OEToolkits2.0.7COC(=O)c1c2c(sc1NC(=O)C3CC=CCC3C(=O)O)CCCCC2
Canonical SMILESCACTVS3.385 COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(O)=O)sc3CCCCCc13
Canonical SMILESOpenEye OEToolkits2.0.7 COC(=O)c1c2c(sc1NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)CCCCC2
InChIInChI1.06 InChI=1S/C19H23NO5S/c1-25-19(24)15-13-9-3-2-4-10-14(13)26-17(15)20-16(21)11-7-5-6-8-12(11)18(22)23/h5-6,11-12H,2-4,7-10H2,1H3,(H,20,21)(H,22,23)/t11-,12-/m1/s1
InChIKeyInChI1.06 ITTIIEUOMHMQAO-VXGBXAGGSA-N

Related Resource References

Resource NameReference
PubChem 1222822