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

C35H35N3O6S2 — CID 18910666

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

methyl 6-tert-butyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18910666) has the molecular formula C35H35N3O6S2 and a molecular weight of 657.81 g/mol. Its IUPAC name is methyl 6-tert-butyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-tert-butyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18910666
• Molecular Formula: C35H35N3O6S2
• Molecular Weight: 657.81 g/mol
• Exact Mass: 657.20
• IUPAC Name: methyl 6-tert-butyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c2ccccc2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C35H35N3O6S2/c1-35(2,3)23-16-17-27-28(19-23)46-33(29(27)34(41)44-4)37-32(40)30(21-10-6-5-7-11-21)45-26-15-9-13-24(20-26)36-31(39)22-12-8-14-25(18-22)38(42)43/h5-15,18,20,23,30H,16-17,19H2,1-4H3,(H,36,39)(H,37,40)
• InChIKey: ZFAZTDQMHFKCGG-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 127.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	8.32
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 methyl 6-tert-butyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 6-tert-butyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18910666) is methyl 6-tert-butyl-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 methyl 6-tert-butyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

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

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

The InChIKey is ZFAZTDQMHFKCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O6S2/c1-35(2,3)23-16-17-27-28(19-23)46-33(29(27)34(41)44-4)37-32(40)30(21-10-6-5-7-11-21)45-26-15-9-13-24(20-26)36-31(39)22-12-8-14-25(18-22)38(42)43/h5-15,18,20,23,30H,16-17,19H2,1-4H3,(H,36,39)(H,37,40).

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

methyl 6-tert-butyl-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 657.81 g/mol, XLogP of 8.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-tert-butyl-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 18910666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).