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

C32H36IN3O2S — CID 126099624

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

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126099624) has the molecular formula C32H36IN3O2S and a molecular weight of 653.63 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-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-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126099624
• Molecular Formula: C32H36IN3O2S
• Molecular Weight: 653.63 g/mol
• Exact Mass: 653.16
• IUPAC Name: (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(-n2c(C)cc(C=Nc3sc4c(c3C(=O)NCc3ccco3)CC[C@@H](C(C)(C)C)C4)c2C)cc1I
• InChI: InChI=1S/C32H36IN3O2S/c1-19-9-11-24(16-27(19)33)36-20(2)14-22(21(36)3)17-35-31-29(30(37)34-18-25-8-7-13-38-25)26-12-10-23(32(4,5)6)15-28(26)39-31/h7-9,11,13-14,16-17,23H,10,12,15,18H2,1-6H3,(H,34,37)/t23-/m1/s1
• InChIKey: YLJKBTMSAIAAGR-HSZRJFAPSA-N
• XLogP: 8.49
• TPSA: 59.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.63
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-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-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126099624) is (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-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-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-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-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(-n2c(C)cc(C=Nc3sc4c(c3C(=O)NCc3ccco3)CC[C@@H](C(C)(C)C)C4)c2C)cc1I.

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

The InChIKey is YLJKBTMSAIAAGR-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H36IN3O2S/c1-19-9-11-24(16-27(19)33)36-20(2)14-22(21(36)3)17-35-31-29(30(37)34-18-25-8-7-13-38-25)26-12-10-23(32(4,5)6)15-28(26)39-31/h7-9,11,13-14,16-17,23H,10,12,15,18H2,1-6H3,(H,34,37)/t23-/m1/s1.

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

(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 653.63 g/mol, XLogP of 8.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126099624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).