N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide

C20H25N3O2S — CID 2862579

About N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide

N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (PubChem CID 2862579) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
• PubChem CID: 2862579
• Molecular Formula: C20H25N3O2S
• Molecular Weight: 371.51 g/mol
• Exact Mass: 371.17
• IUPAC Name: N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)c3cccnc3)c2C(N)=O)C1
• InChI: InChI=1S/C20H25N3O2S/c1-4-20(2,3)13-7-8-14-15(10-13)26-19(16(14)17(21)24)23-18(25)12-6-5-9-22-11-12/h5-6,9,11,13H,4,7-8,10H2,1-3H3,(H2,21,24)(H,23,25)
• InChIKey: BHGQNGMHPIDZFP-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 85.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.51
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (CID 2862579) is N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is CCC(C)(C)C1CCc2c(sc(NC(=O)c3cccnc3)c2C(N)=O)C1.

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

The InChIKey is BHGQNGMHPIDZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-4-20(2,3)13-7-8-14-15(10-13)26-19(16(14)17(21)24)23-18(25)12-6-5-9-22-11-12/h5-6,9,11,13H,4,7-8,10H2,1-3H3,(H2,21,24)(H,23,25).

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

N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 2862579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).