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

C28H30N2O4S — CID 93168922

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

N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (PubChem CID 93168922) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• PubChem CID: 93168922
• Molecular Formula: C28H30N2O4S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.19
• IUPAC Name: N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• SMILES: O=C(c1ccccc1)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C[C@@H]1CCCO1
• InChI: InChI=1S/C28H30N2O4S/c31-27(19-29(18-23-12-7-16-33-23)28(32)21-8-3-1-4-9-21)30-15-13-26-24(14-17-35-26)25(30)20-34-22-10-5-2-6-11-22/h1-6,8-11,14,17,23,25H,7,12-13,15-16,18-20H2/t23-,25+/m0/s1
• InChIKey: GYYRFELROCHMEA-UKILVPOCSA-N
• XLogP: 4.57
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (CID 93168922) is N-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is O=C(c1ccccc1)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C[C@@H]1CCCO1.

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

The InChIKey is GYYRFELROCHMEA-UKILVPOCSA-N. The full InChI is InChI=1S/C28H30N2O4S/c31-27(19-29(18-23-12-7-16-33-23)28(32)21-8-3-1-4-9-21)30-15-13-26-24(14-17-35-26)25(30)20-34-22-10-5-2-6-11-22/h1-6,8-11,14,17,23,25H,7,12-13,15-16,18-20H2/t23-,25+/m0/s1.

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

N-[[(2S)-oxolan-2-yl]methyl]-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 490.63 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-oxolan-2-yl]methyl]-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 93168922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).