N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide

C23H20ClFN4O2S2 — CID 167297886

About N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide

N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide (PubChem CID 167297886) has the molecular formula C23H20ClFN4O2S2 and a molecular weight of 503.02 g/mol. Its IUPAC name is N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide
• PubChem CID: 167297886
• Molecular Formula: C23H20ClFN4O2S2
• Molecular Weight: 503.02 g/mol
• Exact Mass: 502.07
• IUPAC Name: N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide
• SMILES: N#Cc1c(NC(=O)Cc2ccc(S(N)=O)cc2)sc2c1CCN(Cc1ccc(F)cc1Cl)C2
• InChI: InChI=1S/C23H20ClFN4O2S2/c24-20-10-16(25)4-3-15(20)12-29-8-7-18-19(11-26)23(32-21(18)13-29)28-22(30)9-14-1-5-17(6-2-14)33(27)31/h1-6,10H,7-9,12-13,27H2,(H,28,30)
• InChIKey: DCTFREWHIPNGIM-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 99.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.02
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide?

The IUPAC name of N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide (CID 167297886) is N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide.

What is the SMILES notation for N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide?

The canonical SMILES for N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide is N#Cc1c(NC(=O)Cc2ccc(S(N)=O)cc2)sc2c1CCN(Cc1ccc(F)cc1Cl)C2.

What is the InChIKey of N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide?

The InChIKey is DCTFREWHIPNGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2S2/c24-20-10-16(25)4-3-15(20)12-29-8-7-18-19(11-26)23(32-21(18)13-29)28-22(30)9-14-1-5-17(6-2-14)33(27)31/h1-6,10H,7-9,12-13,27H2,(H,28,30).

What are the key properties of N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide?

N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide has a molecular weight of 503.02 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide is sourced from PubChem (CID 167297886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).