N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide

C24H29ClN2O3S — CID 93166266

About N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide

N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide (PubChem CID 93166266) has the molecular formula C24H29ClN2O3S and a molecular weight of 461.03 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide
• PubChem CID: 93166266
• Molecular Formula: C24H29ClN2O3S
• Molecular Weight: 461.03 g/mol
• Exact Mass: 460.16
• IUPAC Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide
• SMILES: CC(C)CC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C1CC1
• InChI: InChI=1S/C24H29ClN2O3S/c1-16(2)13-23(28)27(18-5-6-18)14-24(29)26-11-9-22-20(10-12-31-22)21(26)15-30-19-7-3-17(25)4-8-19/h3-4,7-8,10,12,16,18,21H,5-6,9,11,13-15H2,1-2H3/t21-/m1/s1
• InChIKey: SRMNOKCWAGEYTD-OAQYLSRUSA-N
• XLogP: 4.94
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.03
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide?

The IUPAC name of N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide (CID 93166266) is N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide.

What is the SMILES notation for N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide?

The canonical SMILES for N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide is CC(C)CC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C1CC1.

What is the InChIKey of N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide?

The InChIKey is SRMNOKCWAGEYTD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29ClN2O3S/c1-16(2)13-23(28)27(18-5-6-18)14-24(29)26-11-9-22-20(10-12-31-22)21(26)15-30-19-7-3-17(25)4-8-19/h3-4,7-8,10,12,16,18,21H,5-6,9,11,13-15H2,1-2H3/t21-/m1/s1.

What are the key properties of N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide?

N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide has a molecular weight of 461.03 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide is sourced from PubChem (CID 93166266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).