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

C31H26N2O8S2 — CID 18897976

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

4-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18897976) has the molecular formula C31H26N2O8S2 and a molecular weight of 618.69 g/mol. Its IUPAC name is 4-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 18897976
• Molecular Formula: C31H26N2O8S2
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.11
• IUPAC Name: 4-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)Sc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1
• InChI: InChI=1S/C31H26N2O8S2/c1-3-41-31(40)25-24(18-8-5-4-6-9-18)16-42-28(25)33-26(34)17(2)43-21-11-7-10-20(15-21)32-27(35)22-13-12-19(29(36)37)14-23(22)30(38)39/h4-17H,3H2,1-2H3,(H,32,35)(H,33,34)(H,36,37)(H,38,39)
• InChIKey: FNXZNFHCRFCLSU-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 159.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18897976) is 4-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 4-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)Sc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1.

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

The InChIKey is FNXZNFHCRFCLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O8S2/c1-3-41-31(40)25-24(18-8-5-4-6-9-18)16-42-28(25)33-26(34)17(2)43-21-11-7-10-20(15-21)32-27(35)22-13-12-19(29(36)37)14-23(22)30(38)39/h4-17H,3H2,1-2H3,(H,32,35)(H,33,34)(H,36,37)(H,38,39).

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

4-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 618.69 g/mol, XLogP of 6.36, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18897976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).