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

C27H27FN2O3S — CID 93168968

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

N-(cyclopropylmethyl)-2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (PubChem CID 93168968) has the molecular formula C27H27FN2O3S and a molecular weight of 478.59 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• PubChem CID: 93168968
• Molecular Formula: C27H27FN2O3S
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.17
• IUPAC Name: N-(cyclopropylmethyl)-2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• SMILES: O=C(c1ccccc1F)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1
• InChI: InChI=1S/C27H27FN2O3S/c28-23-9-5-4-8-21(23)27(32)29(16-19-10-11-19)17-26(31)30-14-12-25-22(13-15-34-25)24(30)18-33-20-6-2-1-3-7-20/h1-9,13,15,19,24H,10-12,14,16-18H2/t24-/m1/s1
• InChIKey: OTJPRDFLIQYIOH-XMMPIXPASA-N
• XLogP: 4.94
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(cyclopropylmethyl)-2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (CID 93168968) is N-(cyclopropylmethyl)-2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

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

The canonical SMILES for N-(cyclopropylmethyl)-2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is O=C(c1ccccc1F)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1.

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

The InChIKey is OTJPRDFLIQYIOH-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27FN2O3S/c28-23-9-5-4-8-21(23)27(32)29(16-19-10-11-19)17-26(31)30-14-12-25-22(13-15-34-25)24(30)18-33-20-6-2-1-3-7-20/h1-9,13,15,19,24H,10-12,14,16-18H2/t24-/m1/s1.

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

N-(cyclopropylmethyl)-2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide has a molecular weight of 478.59 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is sourced from PubChem (CID 93168968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).