3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide

C27H28ClFN2O3S — CID 93170555

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

3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 93170555) has the molecular formula C27H28ClFN2O3S and a molecular weight of 515.05 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 93170555
• Molecular Formula: C27H28ClFN2O3S
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.15
• IUPAC Name: 3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C27H28ClFN2O3S/c1-18(2)15-30(27(33)19-4-3-5-20(28)14-19)16-26(32)31-12-10-25-23(11-13-35-25)24(31)17-34-22-8-6-21(29)7-9-22/h3-9,11,13-14,18,24H,10,12,15-17H2,1-2H3/t24-/m1/s1
• InChIKey: NAHGHKHOTMBBMG-XMMPIXPASA-N
• XLogP: 5.84
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.05
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 93170555) is 3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

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

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

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

The InChIKey is NAHGHKHOTMBBMG-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28ClFN2O3S/c1-18(2)15-30(27(33)19-4-3-5-20(28)14-19)16-26(32)31-12-10-25-23(11-13-35-25)24(31)17-34-22-8-6-21(29)7-9-22/h3-9,11,13-14,18,24H,10,12,15-17H2,1-2H3/t24-/m1/s1.

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

3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 515.05 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 93170555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).