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

C27H29FN2O3S — CID 46012308

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

3-fluoro-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 46012308) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-fluoro-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
• PubChem CID: 46012308
• Molecular Formula: C27H29FN2O3S
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.19
• IUPAC Name: 3-fluoro-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
• SMILES: Cc1ccccc1OCC1c2ccsc2CCN1C(=O)CN(C(=O)c1cccc(F)c1)C(C)C
• InChI: InChI=1S/C27H29FN2O3S/c1-18(2)30(27(32)20-8-6-9-21(28)15-20)16-26(31)29-13-11-25-22(12-14-34-25)23(29)17-33-24-10-5-4-7-19(24)3/h4-10,12,14-15,18,23H,11,13,16-17H2,1-3H3
• InChIKey: HTGDBNVIXUNPTF-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 46012308) is 3-fluoro-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.

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

The canonical SMILES for 3-fluoro-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is Cc1ccccc1OCC1c2ccsc2CCN1C(=O)CN(C(=O)c1cccc(F)c1)C(C)C.

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

The InChIKey is HTGDBNVIXUNPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3S/c1-18(2)30(27(32)20-8-6-9-21(28)15-20)16-26(31)29-13-11-25-22(12-14-34-25)23(29)17-33-24-10-5-4-7-19(24)3/h4-10,12,14-15,18,23H,11,13,16-17H2,1-3H3.

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

3-fluoro-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 480.61 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 46012308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).