(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C32H33N3O4S2 — CID 126083630

About (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126083630) has the molecular formula C32H33N3O4S2 and a molecular weight of 587.77 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126083630
• Molecular Formula: C32H33N3O4S2
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.19
• IUPAC Name: (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(Sc2ccc(C=Nc3sc4c(c3C(=O)NCc3ccco3)CC[C@@H](C(C)(C)C)C4)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C32H33N3O4S2/c1-20-7-11-24(12-8-20)40-27-14-9-21(16-26(27)35(37)38)18-34-31-29(30(36)33-19-23-6-5-15-39-23)25-13-10-22(32(2,3)4)17-28(25)41-31/h5-9,11-12,14-16,18,22H,10,13,17,19H2,1-4H3,(H,33,36)/t22-/m1/s1
• InChIKey: DQURZZGITBLTFL-JOCHJYFZSA-N
• XLogP: 8.54
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126083630) is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(Sc2ccc(C=Nc3sc4c(c3C(=O)NCc3ccco3)CC[C@@H](C(C)(C)C)C4)cc2[N+](=O)[O-])cc1.

What is the InChIKey of (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is DQURZZGITBLTFL-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H33N3O4S2/c1-20-7-11-24(12-8-20)40-27-14-9-21(16-26(27)35(37)38)18-34-31-29(30(36)33-19-23-6-5-15-39-23)25-13-10-22(32(2,3)4)17-28(25)41-31/h5-9,11-12,14-16,18,22H,10,13,17,19H2,1-4H3,(H,33,36)/t22-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 587.77 g/mol, XLogP of 8.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126083630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).