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

C29H30N4O4S — CID 126093949

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

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126093949) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[1-(4-nitrophenyl)pyrrol-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-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126093949
• Molecular Formula: C29H30N4O4S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.20
• IUPAC Name: (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)c2C(=O)NCc2ccco2)C1
• InChI: InChI=1S/C29H30N4O4S/c1-29(2,3)19-8-13-24-25(16-19)38-28(26(24)27(34)30-18-23-7-5-15-37-23)31-17-22-6-4-14-32(22)20-9-11-21(12-10-20)33(35)36/h4-7,9-12,14-15,17,19H,8,13,16,18H2,1-3H3,(H,30,34)/t19-/m1/s1
• InChIKey: CDMYFILKFJPZTR-LJQANCHMSA-N
• XLogP: 6.87
• TPSA: 102.67 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	530.65
LogP ≤ 5	6.87
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-[[1-(4-nitrophenyl)pyrrol-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-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126093949) is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[1-(4-nitrophenyl)pyrrol-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-[[1-(4-nitrophenyl)pyrrol-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-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)c2C(=O)NCc2ccco2)C1.

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

The InChIKey is CDMYFILKFJPZTR-LJQANCHMSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-29(2,3)19-8-13-24-25(16-19)38-28(26(24)27(34)30-18-23-7-5-15-37-23)31-17-22-6-4-14-32(22)20-9-11-21(12-10-20)33(35)36/h4-7,9-12,14-15,17,19H,8,13,16,18H2,1-3H3,(H,30,34)/t19-/m1/s1.

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

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 6.87, 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-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126093949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).