1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid

C38H38N2O8S2 — CID 160554276

IUPAC1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)c1ccc(CCc2ccc(NC(=O)c3c(CC(=O)c4cccc(S(=O)(=O)N5CCCC(C(=O)O)C5)c4)sc4c3CCCC4)cc2)cc1
InChIInChI=1S/C38H38N2O8S2/c41-32(27-5-3-7-30(21-27)50(47,48)40-20-4-6-28(23-40)38(45)46)22-34-35(31-8-1-2-9-33(31)49-34)36(42)39-29-18-14-25(15-19-29)11-10-24-12-16-26(17-13-24)37(43)44/h3,5,7,12-19,21,28H,1-2,4,6,8-11,20,22-23H2,(H,39,42)(H,43,44)(H,45,46)
InChIKeyQYLZRATWZSROOB-UHFFFAOYSA-N
MW714.86 g/mol
LogP6.27
Rot. Bonds12

About 1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid

1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 160554276) has the molecular formula C38H38N2O8S2 and a molecular weight of 714.86 g/mol. Its IUPAC name is 1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID160554276
Molecular FormulaC38H38N2O8S2
Molecular Weight714.86 g/mol
Exact Mass714.21
IUPAC Name1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)c1ccc(CCc2ccc(NC(=O)c3c(CC(=O)c4cccc(S(=O)(=O)N5CCCC(C(=O)O)C5)c4)sc4c3CCCC4)cc2)cc1
InChIInChI=1S/C38H38N2O8S2/c41-32(27-5-3-7-30(21-27)50(47,48)40-20-4-6-28(23-40)38(45)46)22-34-35(31-8-1-2-9-33(31)49-34)36(42)39-29-18-14-25(15-19-29)11-10-24-12-16-26(17-13-24)37(43)44/h3,5,7,12-19,21,28H,1-2,4,6,8-11,20,22-23H2,(H,39,42)(H,43,44)(H,45,46)
InChIKeyQYLZRATWZSROOB-UHFFFAOYSA-N
XLogP6.27
TPSA158.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

4-[2-[4-[[2-[2-[3-[(1-carboxycyclopropyl)-propan-2-ylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 158805835
4-[2-[4-[[2-[2-[3-[2-carboxypropan-2-yl(ethyl)sulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 146811266
methyl 4-[2-[4-[[2-[2-[3-[(4-methoxycarbonylphenyl)-propylsulfamoyl]phenyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 157316571
2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone
CID 161146856
4-[2-[4-[[2-[[3-[1-(4-carboxyanilino)ethylsulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 54588580
N-(3-benzamidophenyl)-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 55796655
(3R)-1-[3-(methoxymethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 136580990
1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid
CID 90377762
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359
(3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide
CID 100660090

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid (CID 160554276) is 1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid is O=C(O)c1ccc(CCc2ccc(NC(=O)c3c(CC(=O)c4cccc(S(=O)(=O)N5CCCC(C(=O)O)C5)c4)sc4c3CCCC4)cc2)cc1.
What is the InChIKey of 1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is QYLZRATWZSROOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O8S2/c41-32(27-5-3-7-30(21-27)50(47,48)40-20-4-6-28(23-40)38(45)46)22-34-35(31-8-1-2-9-33(31)49-34)36(42)39-29-18-14-25(15-19-29)11-10-24-12-16-26(17-13-24)37(43)44/h3,5,7,12-19,21,28H,1-2,4,6,8-11,20,22-23H2,(H,39,42)(H,43,44)(H,45,46).
What are the key properties of 1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid?
1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 714.86 g/mol, XLogP of 6.27, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 160554276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).