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

C29H31ClN2O3S — CID 46010225

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

N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide (PubChem CID 46010225) has the molecular formula C29H31ClN2O3S and a molecular weight of 523.10 g/mol. Its IUPAC name is N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide
• PubChem CID: 46010225
• Molecular Formula: C29H31ClN2O3S
• Molecular Weight: 523.10 g/mol
• Exact Mass: 522.17
• IUPAC Name: N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(Cl)c(C)c2)CC2CC2)cc1
• InChI: InChI=1S/C29H31ClN2O3S/c1-19-3-7-22(8-4-19)29(34)31(16-21-5-6-21)17-28(33)32-13-11-27-24(12-14-36-27)26(32)18-35-23-9-10-25(30)20(2)15-23/h3-4,7-10,12,14-15,21,26H,5-6,11,13,16-18H2,1-2H3
• InChIKey: VZNKBICMHDGZAB-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.10
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide (CID 46010225) is N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide.

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

The canonical SMILES for N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide is Cc1ccc(C(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(Cl)c(C)c2)CC2CC2)cc1.

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

The InChIKey is VZNKBICMHDGZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3S/c1-19-3-7-22(8-4-19)29(34)31(16-21-5-6-21)17-28(33)32-13-11-27-24(12-14-36-27)26(32)18-35-23-9-10-25(30)20(2)15-23/h3-4,7-10,12,14-15,21,26H,5-6,11,13,16-18H2,1-2H3.

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

N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide has a molecular weight of 523.10 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide is sourced from PubChem (CID 46010225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).