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

C29H32ClFN2O3S — CID 46010212

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

N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylbutyl)benzamide (PubChem CID 46010212) has the molecular formula C29H32ClFN2O3S and a molecular weight of 543.10 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]-3-fluoro-N-(2-methylbutyl)benzamide.

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]-3-fluoro-N-(2-methylbutyl)benzamide
• PubChem CID: 46010212
• Molecular Formula: C29H32ClFN2O3S
• Molecular Weight: 543.10 g/mol
• Exact Mass: 542.18
• IUPAC Name: N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylbutyl)benzamide
• SMILES: CCC(C)CN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C29H32ClFN2O3S/c1-4-19(2)16-32(29(35)21-6-5-7-22(31)15-21)17-28(34)33-12-10-27-24(11-13-37-27)26(33)18-36-23-8-9-25(30)20(3)14-23/h5-9,11,13-15,19,26H,4,10,12,16-18H2,1-3H3
• InChIKey: IHYKEVNOOMGYKH-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.10
LogP ≤ 5	6.54
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]-3-fluoro-N-(2-methylbutyl)benzamide?

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]-3-fluoro-N-(2-methylbutyl)benzamide (CID 46010212) is N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylbutyl)benzamide.

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]-3-fluoro-N-(2-methylbutyl)benzamide?

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]-3-fluoro-N-(2-methylbutyl)benzamide is CCC(C)CN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)c1cccc(F)c1.

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]-3-fluoro-N-(2-methylbutyl)benzamide?

The InChIKey is IHYKEVNOOMGYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O3S/c1-4-19(2)16-32(29(35)21-6-5-7-22(31)15-21)17-28(34)33-12-10-27-24(11-13-37-27)26(33)18-36-23-8-9-25(30)20(3)14-23/h5-9,11,13-15,19,26H,4,10,12,16-18H2,1-3H3.

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]-3-fluoro-N-(2-methylbutyl)benzamide?

N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylbutyl)benzamide has a molecular weight of 543.10 g/mol, XLogP of 6.54, 9 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]-3-fluoro-N-(2-methylbutyl)benzamide is sourced from PubChem (CID 46010212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).