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

C27H27FN2O3S — CID 93169236

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

N-cyclopropyl-2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 93169236) has the molecular formula C27H27FN2O3S and a molecular weight of 478.59 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 93169236
• Molecular Formula: C27H27FN2O3S
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.17
• IUPAC Name: N-cyclopropyl-2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccccc2F)C2CC2)cc1
• InChI: InChI=1S/C27H27FN2O3S/c1-18-6-10-20(11-7-18)33-17-24-22-13-15-34-25(22)12-14-29(24)26(31)16-30(19-8-9-19)27(32)21-4-2-3-5-23(21)28/h2-7,10-11,13,15,19,24H,8-9,12,14,16-17H2,1H3/t24-/m1/s1
• InChIKey: HIMWPQMWHOYBJA-XMMPIXPASA-N
• XLogP: 5.01
• 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	478.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 93169236) is N-cyclopropyl-2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-cyclopropyl-2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccccc2F)C2CC2)cc1.

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

The InChIKey is HIMWPQMWHOYBJA-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27FN2O3S/c1-18-6-10-20(11-7-18)33-17-24-22-13-15-34-25(22)12-14-29(24)26(31)16-30(19-8-9-19)27(32)21-4-2-3-5-23(21)28/h2-7,10-11,13,15,19,24H,8-9,12,14,16-17H2,1H3/t24-/m1/s1.

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

N-cyclopropyl-2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 478.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-fluoro-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93169236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).