3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

C29H34N2O4S — CID 46011390

About 3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (PubChem CID 46011390) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is 3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• PubChem CID: 46011390
• Molecular Formula: C29H34N2O4S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.22
• IUPAC Name: 3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• SMILES: COc1cccc(C(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3C2COc2ccccc2)c1
• InChI: InChI=1S/C29H34N2O4S/c1-21(2)12-15-30(29(33)22-8-7-11-24(18-22)34-3)19-28(32)31-16-13-27-25(14-17-36-27)26(31)20-35-23-9-5-4-6-10-23/h4-11,14,17-18,21,26H,12-13,15-16,19-20H2,1-3H3
• InChIKey: CEOHGOUJRWZJER-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The IUPAC name of 3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (CID 46011390) is 3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

What is the SMILES notation for 3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The canonical SMILES for 3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is COc1cccc(C(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3C2COc2ccccc2)c1.

What is the InChIKey of 3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The InChIKey is CEOHGOUJRWZJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-21(2)12-15-30(29(33)22-8-7-11-24(18-22)34-3)19-28(32)31-16-13-27-25(14-17-36-27)26(31)20-35-23-9-5-4-6-10-23/h4-11,14,17-18,21,26H,12-13,15-16,19-20H2,1-3H3.

What are the key properties of 3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide has a molecular weight of 506.67 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-(3-methylbutyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is sourced from PubChem (CID 46011390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).