5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H32N4O4S — CID 175153201

About 5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 175153201) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 175153201
• Molecular Formula: C25H32N4O4S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.21
• IUPAC Name: 5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(N(C(N)=O)C2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC(C)C)c3C2)cc1
• InChI: InChI=1S/C25H32N4O4S/c1-14(2)13-27-23(31)21-19-12-17(29(25(26)32)16-6-9-18(33-3)10-7-16)8-11-20(19)34-24(21)28-22(30)15-4-5-15/h6-7,9-10,14-15,17H,4-5,8,11-13H2,1-3H3,(H2,26,32)(H,27,31)(H,28,30)
• InChIKey: ASVBSXKIJZJLOB-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 175153201) is 5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(N(C(N)=O)C2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC(C)C)c3C2)cc1.

What is the InChIKey of 5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is ASVBSXKIJZJLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-14(2)13-27-23(31)21-19-12-17(29(25(26)32)16-6-9-18(33-3)10-7-16)8-11-20(19)34-24(21)28-22(30)15-4-5-15/h6-7,9-10,14-15,17H,4-5,8,11-13H2,1-3H3,(H2,26,32)(H,27,31)(H,28,30).

What are the key properties of 5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 484.62 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(N-carbamoyl-4-methoxyanilino)-2-(cyclopropanecarbonylamino)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 175153201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).