(2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid

C29H22ClNO5S — CID 91015874

IUPAC(2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1Cc1ccoc1)C(=O)O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C29H22ClNO5S/c30-23-5-1-18(2-6-23)19-4-8-26-22(12-19)15-27(37-26)28(33)31-25(29(34)35)14-20-3-7-24(32)13-21(20)11-17-9-10-36-16-17/h1-10,12-13,15-16,25,32H,11,14H2,(H,31,33)(H,34,35)/t25-/m0/s1
InChIKeyPRRPCSXZBGAJJF-VWLOTQADSA-N
MW532.02 g/mol
LogP6.54
Rot. Bonds8

About (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid

(2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid (PubChem CID 91015874) has the molecular formula C29H22ClNO5S and a molecular weight of 532.02 g/mol. Its IUPAC name is (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid
PubChem CID91015874
Molecular FormulaC29H22ClNO5S
Molecular Weight532.02 g/mol
Exact Mass531.09
IUPAC Name(2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1Cc1ccoc1)C(=O)O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C29H22ClNO5S/c30-23-5-1-18(2-6-23)19-4-8-26-22(12-19)15-27(37-26)28(33)31-25(29(34)35)14-20-3-7-24(32)13-21(20)11-17-9-10-36-16-17/h1-10,12-13,15-16,25,32H,11,14H2,(H,31,33)(H,34,35)/t25-/m0/s1
InChIKeyPRRPCSXZBGAJJF-VWLOTQADSA-N
XLogP6.54
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid (CID 91015874) is (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(O)cc1Cc1ccoc1)C(=O)O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1.
What is the InChIKey of (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid?
The InChIKey is PRRPCSXZBGAJJF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H22ClNO5S/c30-23-5-1-18(2-6-23)19-4-8-26-22(12-19)15-27(37-26)28(33)31-25(29(34)35)14-20-3-7-24(32)13-21(20)11-17-9-10-36-16-17/h1-10,12-13,15-16,25,32H,11,14H2,(H,31,33)(H,34,35)/t25-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid?
(2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid has a molecular weight of 532.02 g/mol, XLogP of 6.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 91015874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).