2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H28N4O2S — CID 146284384

About 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146284384) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 146284384
• Molecular Formula: C25H28N4O2S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.19
• IUPAC Name: 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(N=C=NC2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)cc1
• InChI: InChI=1S/C25H28N4O2S/c1-15-2-8-18(9-3-15)27-14-28-19-10-11-21-20(12-19)22(24(31)26-13-16-4-5-16)25(32-21)29-23(30)17-6-7-17/h2-3,8-9,16-17,19H,4-7,10-13H2,1H3,(H,26,31)(H,29,30)
• InChIKey: IRYHZWCQOIKIMR-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 82.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146284384) is 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(N=C=NC2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)cc1.

What is the InChIKey of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is IRYHZWCQOIKIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-15-2-8-18(9-3-15)27-14-28-19-10-11-21-20(12-19)22(24(31)26-13-16-4-5-16)25(32-21)29-23(30)17-6-7-17/h2-3,8-9,16-17,19H,4-7,10-13H2,1H3,(H,26,31)(H,29,30).

What are the key properties of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(4-methylphenyl)iminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146284384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).