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

C25H31ClN2O3S — CID 93166425

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

N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopropanecarboxamide (PubChem CID 93166425) has the molecular formula C25H31ClN2O3S and a molecular weight of 475.05 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopropanecarboxamide
• PubChem CID: 93166425
• Molecular Formula: C25H31ClN2O3S
• Molecular Weight: 475.05 g/mol
• Exact Mass: 474.17
• IUPAC Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopropanecarboxamide
• SMILES: CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)C1CC1
• InChI: InChI=1S/C25H31ClN2O3S/c1-3-17(2)14-27(25(30)18-4-5-18)15-24(29)28-12-10-23-21(11-13-32-23)22(28)16-31-20-8-6-19(26)7-9-20/h6-9,11,13,17-18,22H,3-5,10,12,14-16H2,1-2H3/t17-,22+/m1/s1
• InChIKey: KCMZNVRTRSFDLQ-VGSWGCGISA-N
• XLogP: 5.19
• 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	475.05
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopropanecarboxamide (CID 93166425) is N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopropanecarboxamide.

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

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

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

The InChIKey is KCMZNVRTRSFDLQ-VGSWGCGISA-N. The full InChI is InChI=1S/C25H31ClN2O3S/c1-3-17(2)14-27(25(30)18-4-5-18)15-24(29)28-12-10-23-21(11-13-32-23)22(28)16-31-20-8-6-19(26)7-9-20/h6-9,11,13,17-18,22H,3-5,10,12,14-16H2,1-2H3/t17-,22+/m1/s1.

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

N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopropanecarboxamide has a molecular weight of 475.05 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopropanecarboxamide is sourced from PubChem (CID 93166425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).