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

C27H28ClFN2O4S — CID 98403795

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

N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide (PubChem CID 98403795) has the molecular formula C27H28ClFN2O4S and a molecular weight of 531.05 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide
• PubChem CID: 98403795
• Molecular Formula: C27H28ClFN2O4S
• Molecular Weight: 531.05 g/mol
• Exact Mass: 530.14
• IUPAC Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C27H28ClFN2O4S/c1-34-14-3-12-30(27(33)19-4-2-5-21(29)16-19)17-26(32)31-13-10-25-23(11-15-36-25)24(31)18-35-22-8-6-20(28)7-9-22/h2,4-9,11,15-16,24H,3,10,12-14,17-18H2,1H3/t24-/m0/s1
• InChIKey: UEBFMPMTTPUNQK-DEOSSOPVSA-N
• XLogP: 5.22
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.05
LogP ≤ 5	5.22
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-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide?

The IUPAC name of N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide (CID 98403795) is N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)c1cccc(F)c1.

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

The InChIKey is UEBFMPMTTPUNQK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28ClFN2O4S/c1-34-14-3-12-30(27(33)19-4-2-5-21(29)16-19)17-26(32)31-13-10-25-23(11-15-36-25)24(31)18-35-22-8-6-20(28)7-9-22/h2,4-9,11,15-16,24H,3,10,12-14,17-18H2,1H3/t24-/m0/s1.

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

N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide has a molecular weight of 531.05 g/mol, XLogP of 5.22, 10 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-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 98403795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).