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

C25H27N3O4S — CID 126096995

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

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126096995) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126096995
• Molecular Formula: C25H27N3O4S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.17
• IUPAC Name: (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cccc([N+](=O)[O-])c3)c2C(=O)NCc2ccco2)C1
• InChI: InChI=1S/C25H27N3O4S/c1-25(2,3)17-9-10-20-21(13-17)33-24(22(20)23(29)26-15-19-8-5-11-32-19)27-14-16-6-4-7-18(12-16)28(30)31/h4-8,11-12,14,17H,9-10,13,15H2,1-3H3,(H,26,29)/t17-/m0/s1
• InChIKey: MSHIWPABMBCMIQ-KRWDZBQOSA-N
• XLogP: 6.08
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126096995) is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cccc([N+](=O)[O-])c3)c2C(=O)NCc2ccco2)C1.

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

The InChIKey is MSHIWPABMBCMIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-25(2,3)17-9-10-20-21(13-17)33-24(22(20)23(29)26-15-19-8-5-11-32-19)27-14-16-6-4-7-18(12-16)28(30)31/h4-8,11-12,14,17H,9-10,13,15H2,1-3H3,(H,26,29)/t17-/m0/s1.

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

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126096995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).