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

C33H31N3O6S2 — CID 18910665

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

ethyl 6-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18910665) has the molecular formula C33H31N3O6S2 and a molecular weight of 629.76 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18910665
• Molecular Formula: C33H31N3O6S2
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.17
• IUPAC Name: ethyl 6-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c2ccccc2)sc2c1CCC(C)C2
• InChI: InChI=1S/C33H31N3O6S2/c1-3-42-33(39)28-26-16-15-20(2)17-27(26)44-32(28)35-31(38)29(21-9-5-4-6-10-21)43-25-14-8-12-23(19-25)34-30(37)22-11-7-13-24(18-22)36(40)41/h4-14,18-20,29H,3,15-17H2,1-2H3,(H,34,37)(H,35,38)
• InChIKey: UCSLOFIIRQZUDW-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 127.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18910665) is ethyl 6-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 6-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c2ccccc2)sc2c1CCC(C)C2.

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

The InChIKey is UCSLOFIIRQZUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6S2/c1-3-42-33(39)28-26-16-15-20(2)17-27(26)44-32(28)35-31(38)29(21-9-5-4-6-10-21)43-25-14-8-12-23(19-25)34-30(37)22-11-7-13-24(18-22)36(40)41/h4-14,18-20,29H,3,15-17H2,1-2H3,(H,34,37)(H,35,38).

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

ethyl 6-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 629.76 g/mol, XLogP of 7.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18910665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).