4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C30H23N3O6S2 — CID 18898043

About 4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18898043) has the molecular formula C30H23N3O6S2 and a molecular weight of 585.66 g/mol. Its IUPAC name is 4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 18898043
• Molecular Formula: C30H23N3O6S2
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.10
• IUPAC Name: 4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: CCC(Sc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)C(=O)Nc1scc(-c2ccccc2)c1C#N
• InChI: InChI=1S/C30H23N3O6S2/c1-2-25(27(35)33-28-23(15-31)24(16-40-28)17-7-4-3-5-8-17)41-20-10-6-9-19(14-20)32-26(34)21-12-11-18(29(36)37)13-22(21)30(38)39/h3-14,16,25H,2H2,1H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39)
• InChIKey: RRJMDIAZTYXLRE-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 156.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18898043) is 4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is CCC(Sc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)C(=O)Nc1scc(-c2ccccc2)c1C#N.

What is the InChIKey of 4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The InChIKey is RRJMDIAZTYXLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O6S2/c1-2-25(27(35)33-28-23(15-31)24(16-40-28)17-7-4-3-5-8-17)41-20-10-6-9-19(14-20)32-26(34)21-12-11-18(29(36)37)13-22(21)30(38)39/h3-14,16,25H,2H2,1H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39).

What are the key properties of 4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 585.66 g/mol, XLogP of 6.44, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18898043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).