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

C36H37N3O4S3 — CID 19317936

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

ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19317936) has the molecular formula C36H37N3O4S3 and a molecular weight of 671.91 g/mol. Its IUPAC name is ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19317936
• Molecular Formula: C36H37N3O4S3
• Molecular Weight: 671.91 g/mol
• Exact Mass: 671.19
• IUPAC Name: ethyl 2-[2-[3-[(4-acetylphenyl)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(C)=O)cc3)c2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C36H37N3O4S3/c1-4-30(45-28-13-9-12-27(21-28)38-36(44)37-26-17-14-23(15-18-26)22(3)40)33(41)39-34-32(35(42)43-5-2)29-19-16-25(20-31(29)46-34)24-10-7-6-8-11-24/h6-15,17-18,21,25,30H,4-5,16,19-20H2,1-3H3,(H,39,41)(H2,37,38,44)
• InChIKey: SOFXICHZAXAJKH-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.91
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19317936) is ethyl 2-[2-[3-[(4-acetylphenyl)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-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[(4-acetylphenyl)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(C)=O)cc3)c2)sc2c1CCC(c1ccccc1)C2.

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

The InChIKey is SOFXICHZAXAJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O4S3/c1-4-30(45-28-13-9-12-27(21-28)38-36(44)37-26-17-14-23(15-18-26)22(3)40)33(41)39-34-32(35(42)43-5-2)29-19-16-25(20-31(29)46-34)24-10-7-6-8-11-24/h6-15,17-18,21,25,30H,4-5,16,19-20H2,1-3H3,(H,39,41)(H2,37,38,44).

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

ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 671.91 g/mol, XLogP of 8.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19317936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).