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

C31H36N2O5S — CID 46011169

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

N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46011169) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 46011169
• Molecular Formula: C31H36N2O5S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.23
• IUPAC Name: N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1ccc(C(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(C)cc2C)CC2CCCO2)cc1
• InChI: InChI=1S/C31H36N2O5S/c1-21-6-11-28(22(2)17-21)38-20-27-26-13-16-39-29(26)12-14-33(27)30(34)19-32(18-25-5-4-15-37-25)31(35)23-7-9-24(36-3)10-8-23/h6-11,13,16-17,25,27H,4-5,12,14-15,18-20H2,1-3H3
• InChIKey: BHUDJHVVLVQHOH-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide (CID 46011169) is N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide is COc1ccc(C(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(C)cc2C)CC2CCCO2)cc1.

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

The InChIKey is BHUDJHVVLVQHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-21-6-11-28(22(2)17-21)38-20-27-26-13-16-39-29(26)12-14-33(27)30(34)19-32(18-25-5-4-15-37-25)31(35)23-7-9-24(36-3)10-8-23/h6-11,13,16-17,25,27H,4-5,12,14-15,18-20H2,1-3H3.

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

N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 548.71 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 46011169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).