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

C30H36N4O4S — CID 126084993

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

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126084993) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126084993
• Molecular Formula: C30H36N4O4S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.25
• IUPAC Name: (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C(=O)NCc2ccco2)C1
• InChI: InChI=1S/C30H36N4O4S/c1-30(2,3)21-10-11-23-26(17-21)39-29(27(23)28(35)31-19-22-8-7-15-38-22)32-18-20-9-12-24(25(16-20)34(36)37)33-13-5-4-6-14-33/h7-9,12,15-16,18,21H,4-6,10-11,13-14,17,19H2,1-3H3,(H,31,35)/t21-/m0/s1
• InChIKey: ITRBQORWXMQJCS-NRFANRHFSA-N
• XLogP: 7.07
• TPSA: 100.98 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	548.71
LogP ≤ 5	7.07
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 (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126084993) is (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitro-4-piperidin-1-ylphenyl)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-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C(=O)NCc2ccco2)C1.

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

The InChIKey is ITRBQORWXMQJCS-NRFANRHFSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-30(2,3)21-10-11-23-26(17-21)39-29(27(23)28(35)31-19-22-8-7-15-38-22)32-18-20-9-12-24(25(16-20)34(36)37)33-13-5-4-6-14-33/h7-9,12,15-16,18,21H,4-6,10-11,13-14,17,19H2,1-3H3,(H,31,35)/t21-/m0/s1.

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

(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 548.71 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126084993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).