ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C35H37N3O3S3 — CID 19317611

About ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19317611) has the molecular formula C35H37N3O3S3 and a molecular weight of 643.90 g/mol. Its IUPAC name is ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19317611
• Molecular Formula: C35H37N3O3S3
• Molecular Weight: 643.90 g/mol
• Exact Mass: 643.20
• IUPAC Name: ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=S)Nc3ccc(C)cc3)c2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C35H37N3O3S3/c1-4-29(43-27-13-9-12-26(21-27)37-35(42)36-25-17-14-22(3)15-18-25)32(39)38-33-31(34(40)41-5-2)28-19-16-24(20-30(28)44-33)23-10-7-6-8-11-23/h6-15,17-18,21,24,29H,4-5,16,19-20H2,1-3H3,(H,38,39)(H2,36,37,42)
• InChIKey: ATZUJKXGONGVCY-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.90
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19317611) is ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=S)Nc3ccc(C)cc3)c2)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ATZUJKXGONGVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O3S3/c1-4-29(43-27-13-9-12-26(21-27)37-35(42)36-25-17-14-22(3)15-18-25)32(39)38-33-31(34(40)41-5-2)28-19-16-24(20-30(28)44-33)23-10-7-6-8-11-23/h6-15,17-18,21,24,29H,4-5,16,19-20H2,1-3H3,(H,38,39)(H2,36,37,42).

What are the key properties of ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 643.90 g/mol, XLogP of 8.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19317611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).