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

C26H35ClN2O3S — CID 93166413

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

N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-[(2R)-2-methylbutyl]butanamide (PubChem CID 93166413) has the molecular formula C26H35ClN2O3S and a molecular weight of 491.10 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]-3-methyl-N-[(2R)-2-methylbutyl]butanamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-[(2R)-2-methylbutyl]butanamide
• PubChem CID: 93166413
• Molecular Formula: C26H35ClN2O3S
• Molecular Weight: 491.10 g/mol
• Exact Mass: 490.21
• IUPAC Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-[(2R)-2-methylbutyl]butanamide
• SMILES: CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)CC(C)C
• InChI: InChI=1S/C26H35ClN2O3S/c1-5-19(4)15-28(25(30)14-18(2)3)16-26(31)29-12-10-24-22(11-13-33-24)23(29)17-32-21-8-6-20(27)7-9-21/h6-9,11,13,18-19,23H,5,10,12,14-17H2,1-4H3/t19-,23+/m1/s1
• InChIKey: OACQZVYORMXWFR-XXBNENTESA-N
• XLogP: 5.83
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.10
LogP ≤ 5	5.83
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]-3-methyl-N-[(2R)-2-methylbutyl]butanamide?

The IUPAC name of N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-[(2R)-2-methylbutyl]butanamide (CID 93166413) is N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-[(2R)-2-methylbutyl]butanamide.

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]-3-methyl-N-[(2R)-2-methylbutyl]butanamide?

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

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]-3-methyl-N-[(2R)-2-methylbutyl]butanamide?

The InChIKey is OACQZVYORMXWFR-XXBNENTESA-N. The full InChI is InChI=1S/C26H35ClN2O3S/c1-5-19(4)15-28(25(30)14-18(2)3)16-26(31)29-12-10-24-22(11-13-33-24)23(29)17-32-21-8-6-20(27)7-9-21/h6-9,11,13,18-19,23H,5,10,12,14-17H2,1-4H3/t19-,23+/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]-3-methyl-N-[(2R)-2-methylbutyl]butanamide?

N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-[(2R)-2-methylbutyl]butanamide has a molecular weight of 491.10 g/mol, XLogP of 5.83, 10 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]-3-methyl-N-[(2R)-2-methylbutyl]butanamide is sourced from PubChem (CID 93166413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).