2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C23H23N7O2S3 — CID 144669223

About 2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 144669223) has the molecular formula C23H23N7O2S3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 144669223
• Molecular Formula: C23H23N7O2S3
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.11
• IUPAC Name: 2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CCSN1CC(CC#N)(n2cc(-c3nc(Nc4ccc(S(C)(=O)=O)cc4)nc4sccc34)cn2)C1
• InChI: InChI=1S/C23H23N7O2S3/c1-3-34-29-14-23(15-29,9-10-24)30-13-16(12-25-30)20-19-8-11-33-21(19)28-22(27-20)26-17-4-6-18(7-5-17)35(2,31)32/h4-8,11-13H,3,9,14-15H2,1-2H3,(H,26,27,28)
• InChIKey: KOQFOOKDFNIRPE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 144669223) is 2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCSN1CC(CC#N)(n2cc(-c3nc(Nc4ccc(S(C)(=O)=O)cc4)nc4sccc34)cn2)C1.

What is the InChIKey of 2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is KOQFOOKDFNIRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S3/c1-3-34-29-14-23(15-29,9-10-24)30-13-16(12-25-30)20-19-8-11-33-21(19)28-22(27-20)26-17-4-6-18(7-5-17)35(2,31)32/h4-8,11-13H,3,9,14-15H2,1-2H3,(H,26,27,28).

What are the key properties of 2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 525.69 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 144669223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).