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

C29H34N4O4S — CID 126094314

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

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126094314) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126094314
• Molecular Formula: C29H34N4O4S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.23
• IUPAC Name: (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc([N+](=O)[O-])ccc3N3CCCC3)c2C(=O)NCc2ccco2)C1
• InChI: InChI=1S/C29H34N4O4S/c1-29(2,3)20-8-10-23-25(16-20)38-28(26(23)27(34)30-18-22-7-6-14-37-22)31-17-19-15-21(33(35)36)9-11-24(19)32-12-4-5-13-32/h6-7,9,11,14-15,17,20H,4-5,8,10,12-13,16,18H2,1-3H3,(H,30,34)/t20-/m1/s1
• InChIKey: DDZQWWWARGKKEM-HXUWFJFHSA-N
• XLogP: 6.68
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126094314) is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)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-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc([N+](=O)[O-])ccc3N3CCCC3)c2C(=O)NCc2ccco2)C1.

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

The InChIKey is DDZQWWWARGKKEM-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-29(2,3)20-8-10-23-25(16-20)38-28(26(23)27(34)30-18-22-7-6-14-37-22)31-17-19-15-21(33(35)36)9-11-24(19)32-12-4-5-13-32/h6-7,9,11,14-15,17,20H,4-5,8,10,12-13,16,18H2,1-3H3,(H,30,34)/t20-/m1/s1.

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

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 6.68, 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-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126094314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).