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

C29H27ClN2O4S — CID 46010119

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

N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 46010119) has the molecular formula C29H27ClN2O4S and a molecular weight of 535.07 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-(furan-2-ylmethyl)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]-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 46010119
• Molecular Formula: C29H27ClN2O4S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.14
• IUPAC Name: N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
• SMILES: Cc1cc(OCC2c3ccsc3CCN2C(=O)CN(Cc2ccco2)C(=O)c2ccccc2)ccc1Cl
• InChI: InChI=1S/C29H27ClN2O4S/c1-20-16-22(9-10-25(20)30)36-19-26-24-12-15-37-27(24)11-13-32(26)28(33)18-31(17-23-8-5-14-35-23)29(34)21-6-3-2-4-7-21/h2-10,12,14-16,26H,11,13,17-19H2,1H3
• InChIKey: SCVYTDZTQKTIHN-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(furan-2-ylmethyl)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]-N-(furan-2-ylmethyl)benzamide (CID 46010119) is N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)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]-N-(furan-2-ylmethyl)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]-N-(furan-2-ylmethyl)benzamide is Cc1cc(OCC2c3ccsc3CCN2C(=O)CN(Cc2ccco2)C(=O)c2ccccc2)ccc1Cl.

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-(furan-2-ylmethyl)benzamide?

The InChIKey is SCVYTDZTQKTIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O4S/c1-20-16-22(9-10-25(20)30)36-19-26-24-12-15-37-27(24)11-13-32(26)28(33)18-31(17-23-8-5-14-35-23)29(34)21-6-3-2-4-7-21/h2-10,12,14-16,26H,11,13,17-19H2,1H3.

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-(furan-2-ylmethyl)benzamide?

N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 535.07 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 46010119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).