N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide

C28H31ClN2O3S — CID 93166223

About N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide

N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide (PubChem CID 93166223) has the molecular formula C28H31ClN2O3S and a molecular weight of 511.09 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
• PubChem CID: 93166223
• Molecular Formula: C28H31ClN2O3S
• Molecular Weight: 511.09 g/mol
• Exact Mass: 510.17
• IUPAC Name: N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide
• SMILES: CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C28H31ClN2O3S/c1-4-20(3)31(28(33)21-7-5-19(2)6-8-21)17-27(32)30-15-13-26-24(14-16-35-26)25(30)18-34-23-11-9-22(29)10-12-23/h5-12,14,16,20,25H,4,13,15,17-18H2,1-3H3/t20-,25+/m1/s1
• InChIKey: IVVYUAMVPQZXEJ-NLFFAJNJSA-N
• XLogP: 6.16
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.09
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide (CID 93166223) is N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide.

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

The canonical SMILES for N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide is CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)c1ccc(C)cc1.

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

The InChIKey is IVVYUAMVPQZXEJ-NLFFAJNJSA-N. The full InChI is InChI=1S/C28H31ClN2O3S/c1-4-20(3)31(28(33)21-7-5-19(2)6-8-21)17-27(32)30-15-13-26-24(14-16-35-26)25(30)18-34-23-11-9-22(29)10-12-23/h5-12,14,16,20,25H,4,13,15,17-18H2,1-3H3/t20-,25+/m1/s1.

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

N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 511.09 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 93166223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).