N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide

C27H28ClFN2O3S — CID 93166583

About N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide

N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide (PubChem CID 93166583) has the molecular formula C27H28ClFN2O3S and a molecular weight of 515.05 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 93166583
• Molecular Formula: C27H28ClFN2O3S
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.15
• IUPAC Name: N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide
• SMILES: Cc1cc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2cccc(F)c2)C(C)C)ccc1Cl
• InChI: InChI=1S/C27H28ClFN2O3S/c1-17(2)31(27(33)19-5-4-6-20(29)14-19)15-26(32)30-11-9-25-22(10-12-35-25)24(30)16-34-21-7-8-23(28)18(3)13-21/h4-8,10,12-14,17,24H,9,11,15-16H2,1-3H3/t24-/m1/s1
• InChIKey: GAAIPCIXHJQCKA-XMMPIXPASA-N
• XLogP: 5.90
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.05
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide (CID 93166583) is N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide.

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

The canonical SMILES for N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide is Cc1cc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2cccc(F)c2)C(C)C)ccc1Cl.

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

The InChIKey is GAAIPCIXHJQCKA-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28ClFN2O3S/c1-17(2)31(27(33)19-5-4-6-20(29)14-19)15-26(32)30-11-9-25-22(10-12-35-25)24(30)16-34-21-7-8-23(28)18(3)13-21/h4-8,10,12-14,17,24H,9,11,15-16H2,1-3H3/t24-/m1/s1.

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

N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide has a molecular weight of 515.05 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 93166583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).