N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide

C25H33ClN2O3S — CID 93166724

About N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide

N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide (PubChem CID 93166724) has the molecular formula C25H33ClN2O3S and a molecular weight of 477.07 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide
• PubChem CID: 93166724
• Molecular Formula: C25H33ClN2O3S
• Molecular Weight: 477.07 g/mol
• Exact Mass: 476.19
• IUPAC Name: N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide
• SMILES: CCC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C[C@@H](C)CC
• InChI: InChI=1S/C25H33ClN2O3S/c1-5-17(3)14-27(24(29)6-2)15-25(30)28-11-9-23-20(10-12-32-23)22(28)16-31-19-7-8-21(26)18(4)13-19/h7-8,10,12-13,17,22H,5-6,9,11,14-16H2,1-4H3/t17-,22+/m0/s1
• InChIKey: QKDKCFZWJQKSDH-HTAPYJJXSA-N
• XLogP: 5.50
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.07
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide (CID 93166724) is N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide.

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

The canonical SMILES for N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide is CCC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C[C@@H](C)CC.

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

The InChIKey is QKDKCFZWJQKSDH-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H33ClN2O3S/c1-5-17(3)14-27(24(29)6-2)15-25(30)28-11-9-23-20(10-12-32-23)22(28)16-31-19-7-8-21(26)18(4)13-19/h7-8,10,12-13,17,22H,5-6,9,11,14-16H2,1-4H3/t17-,22+/m0/s1.

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

N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide has a molecular weight of 477.07 g/mol, XLogP of 5.50, 9 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-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide is sourced from PubChem (CID 93166724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).