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

C27H29FN2O3S — CID 3925230

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

N-butan-2-yl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 3925230) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is N-butan-2-yl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 3925230
• Molecular Formula: C27H29FN2O3S
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.19
• IUPAC Name: N-butan-2-yl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)C(=O)c1ccccc1F
• InChI: InChI=1S/C27H29FN2O3S/c1-4-18(2)30(27(32)21-7-5-6-8-23(21)28)17-25(31)29-15-13-24-22(14-16-34-24)26(29)19-9-11-20(33-3)12-10-19/h5-12,14,16,18,26H,4,13,15,17H2,1-3H3
• InChIKey: XGOAGPVQABAMOW-UHFFFAOYSA-N
• XLogP: 5.31
• 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	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 3925230) is N-butan-2-yl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-butan-2-yl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)C(=O)c1ccccc1F.

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

The InChIKey is XGOAGPVQABAMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3S/c1-4-18(2)30(27(32)21-7-5-6-8-23(21)28)17-25(31)29-15-13-24-22(14-16-34-24)26(29)19-9-11-20(33-3)12-10-19/h5-12,14,16,18,26H,4,13,15,17H2,1-3H3.

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

N-butan-2-yl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 480.61 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 3925230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).