2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C28H21N3O4S2 — CID 18897581

About 2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18897581) has the molecular formula C28H21N3O4S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18897581
• Molecular Formula: C28H21N3O4S2
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.10
• IUPAC Name: 2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: CC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1scc(-c2ccccc2)c1C#N
• InChI: InChI=1S/C28H21N3O4S2/c1-17(25(32)31-27-23(15-29)24(16-36-27)18-8-3-2-4-9-18)37-20-11-7-10-19(14-20)30-26(33)21-12-5-6-13-22(21)28(34)35/h2-14,16-17H,1H3,(H,30,33)(H,31,32)(H,34,35)
• InChIKey: VFDSBIVJYTYOQD-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 119.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18897581) is 2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1scc(-c2ccccc2)c1C#N.

What is the InChIKey of 2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is VFDSBIVJYTYOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4S2/c1-17(25(32)31-27-23(15-29)24(16-36-27)18-8-3-2-4-9-18)37-20-11-7-10-19(14-20)30-26(33)21-12-5-6-13-22(21)28(34)35/h2-14,16-17H,1H3,(H,30,33)(H,31,32)(H,34,35).

What are the key properties of 2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 527.63 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18897581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).