2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

C34H32N2O6S2 — CID 18897664

IUPAC2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3C(=O)O)c2)c2ccccc2)sc2c1CCCCCC2
InChIInChI=1S/C34H32N2O6S2/c1-42-34(41)28-26-18-7-2-3-8-19-27(26)44-32(28)36-31(38)29(21-12-5-4-6-13-21)43-23-15-11-14-22(20-23)35-30(37)24-16-9-10-17-25(24)33(39)40/h4-6,9-17,20,29H,2-3,7-8,18-19H2,1H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyYPJDZRABOMPNHA-UHFFFAOYSA-N
MW628.77 g/mol
LogP7.62
Rot. Bonds9

About 2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18897664) has the molecular formula C34H32N2O6S2 and a molecular weight of 628.77 g/mol. Its IUPAC name is 2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18897664
Molecular FormulaC34H32N2O6S2
Molecular Weight628.77 g/mol
Exact Mass628.17
IUPAC Name2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3C(=O)O)c2)c2ccccc2)sc2c1CCCCCC2
InChIInChI=1S/C34H32N2O6S2/c1-42-34(41)28-26-18-7-2-3-8-19-27(26)44-32(28)36-31(38)29(21-12-5-4-6-13-21)43-23-15-11-14-22(20-23)35-30(37)24-16-9-10-17-25(24)33(39)40/h4-6,9-17,20,29H,2-3,7-8,18-19H2,1H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyYPJDZRABOMPNHA-UHFFFAOYSA-N
XLogP7.62
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

2-[[3-[2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897665
2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897575
methyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909350
2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897684
methyl 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910792
methyl 2-[[2-phenyl-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909208
methyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909746
2-[[3-[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897566
ethyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909603
ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18911057
methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18910140
ethyl 2-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911199

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18897664) is 2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3C(=O)O)c2)c2ccccc2)sc2c1CCCCCC2.
What is the InChIKey of 2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is YPJDZRABOMPNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O6S2/c1-42-34(41)28-26-18-7-2-3-8-19-27(26)44-32(28)36-31(38)29(21-12-5-4-6-13-21)43-23-15-11-14-22(20-23)35-30(37)24-16-9-10-17-25(24)33(39)40/h4-6,9-17,20,29H,2-3,7-8,18-19H2,1H3,(H,35,37)(H,36,38)(H,39,40).
What are the key properties of 2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 628.77 g/mol, XLogP of 7.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18897664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).