N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide

C27H29FN2O4S — CID 92950212

About N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide

N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide (PubChem CID 92950212) has the molecular formula C27H29FN2O4S and a molecular weight of 496.60 g/mol. Its IUPAC name is N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
• PubChem CID: 92950212
• Molecular Formula: C27H29FN2O4S
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.18
• IUPAC Name: N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(F)cc1)C(=O)c1cccc(OC)c1
• InChI: InChI=1S/C27H29FN2O4S/c1-33-15-4-13-29(27(32)20-5-3-6-22(17-20)34-2)18-25(31)30-14-11-24-23(12-16-35-24)26(30)19-7-9-21(28)10-8-19/h3,5-10,12,16-17,26H,4,11,13-15,18H2,1-2H3/t26-/m1/s1
• InChIKey: PTKZKPHKMIMRQV-AREMUKBSSA-N
• XLogP: 4.55
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide (CID 92950212) is N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(F)cc1)C(=O)c1cccc(OC)c1.

What is the InChIKey of N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

The InChIKey is PTKZKPHKMIMRQV-AREMUKBSSA-N. The full InChI is InChI=1S/C27H29FN2O4S/c1-33-15-4-13-29(27(32)20-5-3-6-22(17-20)34-2)18-25(31)30-14-11-24-23(12-16-35-24)26(30)19-7-9-21(28)10-8-19/h3,5-10,12,16-17,26H,4,11,13-15,18H2,1-2H3/t26-/m1/s1.

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

N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide has a molecular weight of 496.60 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 92950212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).