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

C29H33FN2O3S — CID 46011600

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

3-fluoro-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 46011600) has the molecular formula C29H33FN2O3S and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-fluoro-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 46011600
• Molecular Formula: C29H33FN2O3S
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.22
• IUPAC Name: 3-fluoro-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: Cc1ccc(OCC2c3ccsc3CCN2C(=O)CN(CCC(C)C)C(=O)c2cccc(F)c2)cc1
• InChI: InChI=1S/C29H33FN2O3S/c1-20(2)11-14-31(29(34)22-5-4-6-23(30)17-22)18-28(33)32-15-12-27-25(13-16-36-27)26(32)19-35-24-9-7-21(3)8-10-24/h4-10,13,16-17,20,26H,11-12,14-15,18-19H2,1-3H3
• InChIKey: IXRYGAXSRBUMLP-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 46011600) is 3-fluoro-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for 3-fluoro-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is Cc1ccc(OCC2c3ccsc3CCN2C(=O)CN(CCC(C)C)C(=O)c2cccc(F)c2)cc1.

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

The InChIKey is IXRYGAXSRBUMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3S/c1-20(2)11-14-31(29(34)22-5-4-6-23(30)17-22)18-28(33)32-15-12-27-25(13-16-36-27)26(32)19-35-24-9-7-21(3)8-10-24/h4-10,13,16-17,20,26H,11-12,14-15,18-19H2,1-3H3.

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

3-fluoro-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 508.66 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-(3-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 46011600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).