N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide

C28H31ClN2O4S — CID 46009888

About N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide

N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide (PubChem CID 46009888) has the molecular formula C28H31ClN2O4S and a molecular weight of 527.09 g/mol. Its IUPAC name is N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
• PubChem CID: 46009888
• Molecular Formula: C28H31ClN2O4S
• Molecular Weight: 527.09 g/mol
• Exact Mass: 526.17
• IUPAC Name: N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
• SMILES: COc1cccc(C(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(Cl)cc2)CC(C)C)c1
• InChI: InChI=1S/C28H31ClN2O4S/c1-19(2)16-30(28(33)20-5-4-6-23(15-20)34-3)17-27(32)31-13-11-26-24(12-14-36-26)25(31)18-35-22-9-7-21(29)8-10-22/h4-10,12,14-15,19,25H,11,13,16-18H2,1-3H3
• InChIKey: QLXJWLZIDDFUKP-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.09
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide (CID 46009888) is N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide.

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

The canonical SMILES for N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide is COc1cccc(C(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(Cl)cc2)CC(C)C)c1.

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

The InChIKey is QLXJWLZIDDFUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O4S/c1-19(2)16-30(28(33)20-5-4-6-23(15-20)34-3)17-27(32)31-13-11-26-24(12-14-36-26)25(31)18-35-22-9-7-21(29)8-10-22/h4-10,12,14-15,19,25H,11,13,16-18H2,1-3H3.

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

N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide has a molecular weight of 527.09 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 46009888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).