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

C30H33ClN4O4S — CID 126094830

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

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126094830) has the molecular formula C30H33ClN4O4S and a molecular weight of 581.14 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126094830
• Molecular Formula: C30H33ClN4O4S
• Molecular Weight: 581.14 g/mol
• Exact Mass: 580.19
• IUPAC Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C(=O)Nc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C30H33ClN4O4S/c1-30(2,3)20-5-10-23-26(17-20)40-29(27(23)28(36)33-22-8-6-21(31)7-9-22)32-18-19-4-11-24(25(16-19)35(37)38)34-12-14-39-15-13-34/h4,6-9,11,16,18,20H,5,10,12-15,17H2,1-3H3,(H,33,36)/t20-/m0/s1
• InChIKey: JTZDCEGWVPYYIJ-FQEVSTJZSA-N
• XLogP: 7.30
• TPSA: 97.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.14
LogP ≤ 5	7.30
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-(4-chlorophenyl)-2-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126094830) is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C(=O)Nc2ccc(Cl)cc2)C1.

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

The InChIKey is JTZDCEGWVPYYIJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H33ClN4O4S/c1-30(2,3)20-5-10-23-26(17-20)40-29(27(23)28(36)33-22-8-6-21(31)7-9-22)32-18-19-4-11-24(25(16-19)35(37)38)34-12-14-39-15-13-34/h4,6-9,11,16,18,20H,5,10,12-15,17H2,1-3H3,(H,33,36)/t20-/m0/s1.

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

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 581.14 g/mol, XLogP of 7.30, 6 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-(4-chlorophenyl)-2-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126094830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).