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

C29H31FN2O4S — CID 46011764

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

N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46011764) has the molecular formula C29H31FN2O4S and a molecular weight of 522.64 g/mol. Its IUPAC name is N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 46011764
• Molecular Formula: C29H31FN2O4S
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.20
• IUPAC Name: N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide
• SMILES: Cc1cccc(C(=O)N(CC(=O)N2CCc3sccc3C2COc2ccccc2F)CC2CCCO2)c1
• InChI: InChI=1S/C29H31FN2O4S/c1-20-6-4-7-21(16-20)29(34)31(17-22-8-5-14-35-22)18-28(33)32-13-11-27-23(12-15-37-27)25(32)19-36-26-10-3-2-9-24(26)30/h2-4,6-7,9-10,12,15-16,22,25H,5,8,11,13-14,17-19H2,1H3
• InChIKey: CBRYLUWTCZSKAV-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide (CID 46011764) is N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide is Cc1cccc(C(=O)N(CC(=O)N2CCc3sccc3C2COc2ccccc2F)CC2CCCO2)c1.

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

The InChIKey is CBRYLUWTCZSKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O4S/c1-20-6-4-7-21(16-20)29(34)31(17-22-8-5-14-35-22)18-28(33)32-13-11-27-23(12-15-37-27)25(32)19-36-26-10-3-2-9-24(26)30/h2-4,6-7,9-10,12,15-16,22,25H,5,8,11,13-14,17-19H2,1H3.

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

N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 522.64 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 46011764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).