N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

C20H25N3O4S — CID 4784935

About N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 4784935) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
• PubChem CID: 4784935
• Molecular Formula: C20H25N3O4S
• Molecular Weight: 403.50 g/mol
• Exact Mass: 403.16
• IUPAC Name: N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
• SMILES: CC1CCc2c(sc(NC(=O)C(NC(=O)c3ccco3)C(C)C)c2C(N)=O)C1
• InChI: InChI=1S/C20H25N3O4S/c1-10(2)16(22-18(25)13-5-4-8-27-13)19(26)23-20-15(17(21)24)12-7-6-11(3)9-14(12)28-20/h4-5,8,10-11,16H,6-7,9H2,1-3H3,(H2,21,24)(H,22,25)(H,23,26)
• InChIKey: ACVIKYYPFQXKKF-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 114.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.50
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 4784935) is N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is CC1CCc2c(sc(NC(=O)C(NC(=O)c3ccco3)C(C)C)c2C(N)=O)C1.

What is the InChIKey of N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

The InChIKey is ACVIKYYPFQXKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-10(2)16(22-18(25)13-5-4-8-27-13)19(26)23-20-15(17(21)24)12-7-6-11(3)9-14(12)28-20/h4-5,8,10-11,16H,6-7,9H2,1-3H3,(H2,21,24)(H,22,25)(H,23,26).

What are the key properties of N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 4784935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).