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

C30H31N3O5S — CID 126091487

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

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126091487) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126091487
• Molecular Formula: C30H31N3O5S
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.20
• IUPAC Name: (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(-c2ccc(C=Nc3sc4c(c3C(=O)NCc3ccco3)CC[C@@H](C(C)(C)C)C4)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H31N3O5S/c1-18-7-10-22(24(14-18)33(35)36)25-12-9-21(38-25)17-32-29-27(28(34)31-16-20-6-5-13-37-20)23-11-8-19(30(2,3)4)15-26(23)39-29/h5-7,9-10,12-14,17,19H,8,11,15-16H2,1-4H3,(H,31,34)/t19-/m1/s1
• InChIKey: YSEZJZFLLBTDRU-LJQANCHMSA-N
• XLogP: 7.65
• TPSA: 110.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	7.65
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-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126091487) is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]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-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(-c2ccc(C=Nc3sc4c(c3C(=O)NCc3ccco3)CC[C@@H](C(C)(C)C)C4)o2)c([N+](=O)[O-])c1.

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

The InChIKey is YSEZJZFLLBTDRU-LJQANCHMSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-18-7-10-22(24(14-18)33(35)36)25-12-9-21(38-25)17-32-29-27(28(34)31-16-20-6-5-13-37-20)23-11-8-19(30(2,3)4)15-26(23)39-29/h5-7,9-10,12-14,17,19H,8,11,15-16H2,1-4H3,(H,31,34)/t19-/m1/s1.

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

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 545.66 g/mol, XLogP of 7.65, 7 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-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126091487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).