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

C27H28ClFN2O3S — CID 93169707

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

N-[(2S)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 93169707) has the molecular formula C27H28ClFN2O3S and a molecular weight of 515.05 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 93169707
• Molecular Formula: C27H28ClFN2O3S
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.15
• IUPAC Name: N-[(2S)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C27H28ClFN2O3S/c1-3-18(2)31(27(33)19-7-6-8-20(28)15-19)16-26(32)30-13-11-25-21(12-14-35-25)23(30)17-34-24-10-5-4-9-22(24)29/h4-10,12,14-15,18,23H,3,11,13,16-17H2,1-2H3/t18-,23+/m0/s1
• InChIKey: XUADHLUCNAJXQU-FDDCHVKYSA-N
• XLogP: 5.99
• 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	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 93169707) is N-[(2S)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-[(2S)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)C(=O)c1cccc(Cl)c1.

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

The InChIKey is XUADHLUCNAJXQU-FDDCHVKYSA-N. The full InChI is InChI=1S/C27H28ClFN2O3S/c1-3-18(2)31(27(33)19-7-6-8-20(28)15-19)16-26(32)30-13-11-25-21(12-14-35-25)23(30)17-34-24-10-5-4-9-22(24)29/h4-10,12,14-15,18,23H,3,11,13,16-17H2,1-2H3/t18-,23+/m0/s1.

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

N-[(2S)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 515.05 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-3-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93169707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).