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

C29H22ClNO5S — CID 91015874

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 CID: 91015874
• Molecular Formula: C29H22ClNO5S
• Molecular Weight: 532.02 g/mol
• Exact Mass: 531.09
• IUPAC Name: (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[2-(furan-3-ylmethyl)-4-hydroxyphenyl]propanoic acid
• SMILES: O=C(N[C@@H](Cc1ccc(O)cc1Cc1ccoc1)C(=O)O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1
• InChI: 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
• InChIKey: PRRPCSXZBGAJJF-VWLOTQADSA-N
• XLogP: 6.54
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.02
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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).