N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide

C24H31ClN2O2S — CID 3956341

About N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide

N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide (PubChem CID 3956341) has the molecular formula C24H31ClN2O2S and a molecular weight of 447.04 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
• PubChem CID: 3956341
• Molecular Formula: C24H31ClN2O2S
• Molecular Weight: 447.04 g/mol
• Exact Mass: 446.18
• IUPAC Name: N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
• SMILES: CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)C(C)(C)C
• InChI: InChI=1S/C24H31ClN2O2S/c1-6-16(2)27(23(29)24(3,4)5)15-21(28)26-13-11-20-19(12-14-30-20)22(26)17-7-9-18(25)10-8-17/h7-10,12,14,16,22H,6,11,13,15H2,1-5H3
• InChIKey: KGXIAXRNJYRNJL-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.04
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide?

The IUPAC name of N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide (CID 3956341) is N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide is CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)C(C)(C)C.

What is the InChIKey of N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide?

The InChIKey is KGXIAXRNJYRNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2S/c1-6-16(2)27(23(29)24(3,4)5)15-21(28)26-13-11-20-19(12-14-30-20)22(26)17-7-9-18(25)10-8-17/h7-10,12,14,16,22H,6,11,13,15H2,1-5H3.

What are the key properties of N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide?

N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide has a molecular weight of 447.04 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 3956341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).