6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H30ClN3O3S — CID 3627418

About 6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3627418) has the molecular formula C26H30ClN3O3S and a molecular weight of 500.06 g/mol. Its IUPAC name is 6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3627418
• Molecular Formula: C26H30ClN3O3S
• Molecular Weight: 500.06 g/mol
• Exact Mass: 499.17
• IUPAC Name: 6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)CNCc3ccco3)c2C(=O)Nc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C26H30ClN3O3S/c1-26(2,3)16-6-11-20-21(13-16)34-25(30-22(31)15-28-14-19-5-4-12-33-19)23(20)24(32)29-18-9-7-17(27)8-10-18/h4-5,7-10,12,16,28H,6,11,13-15H2,1-3H3,(H,29,32)(H,30,31)
• InChIKey: KMJNCRSKHQHTGE-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 83.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.06
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3627418) is 6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)CNCc3ccco3)c2C(=O)Nc2ccc(Cl)cc2)C1.

What is the InChIKey of 6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is KMJNCRSKHQHTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3S/c1-26(2,3)16-6-11-20-21(13-16)34-25(30-22(31)15-28-14-19-5-4-12-33-19)23(20)24(32)29-18-9-7-17(27)8-10-18/h4-5,7-10,12,16,28H,6,11,13-15H2,1-3H3,(H,29,32)(H,30,31).

What are the key properties of 6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 500.06 g/mol, XLogP of 6.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3627418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).