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

C39H37N3O3S3 — CID 19317644

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

ethyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19317644) has the molecular formula C39H37N3O3S3 and a molecular weight of 691.94 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19317644
• Molecular Formula: C39H37N3O3S3
• Molecular Weight: 691.94 g/mol
• Exact Mass: 691.20
• IUPAC Name: ethyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=S)Nc3ccc(C)cc3)c2)c2ccccc2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C39H37N3O3S3/c1-3-45-38(44)34-32-22-19-28(26-11-6-4-7-12-26)23-33(32)48-37(34)42-36(43)35(27-13-8-5-9-14-27)47-31-16-10-15-30(24-31)41-39(46)40-29-20-17-25(2)18-21-29/h4-18,20-21,24,28,35H,3,19,22-23H2,1-2H3,(H,42,43)(H2,40,41,46)
• InChIKey: PTNUYWIDAMQPST-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.94
LogP ≤ 5	9.79
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]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19317644) is ethyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-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]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=S)Nc3ccc(C)cc3)c2)c2ccccc2)sc2c1CCC(c1ccccc1)C2.

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

The InChIKey is PTNUYWIDAMQPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O3S3/c1-3-45-38(44)34-32-22-19-28(26-11-6-4-7-12-26)23-33(32)48-37(34)42-36(43)35(27-13-8-5-9-14-27)47-31-16-10-15-30(24-31)41-39(46)40-29-20-17-25(2)18-21-29/h4-18,20-21,24,28,35H,3,19,22-23H2,1-2H3,(H,42,43)(H2,40,41,46).

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

ethyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 691.94 g/mol, XLogP of 9.79, 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]sulfanyl-2-phenylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19317644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).