2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile

C63H56Cl4N18O6S6 — CID 160881848

About 2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile

2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile (PubChem CID 160881848) has the molecular formula C63H56Cl4N18O6S6 and a molecular weight of 1495.47 g/mol. Its IUPAC name is 2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile
• PubChem CID: 160881848
• Molecular Formula: C63H56Cl4N18O6S6
• Molecular Weight: 1495.47 g/mol
• Exact Mass: 1492.17
• IUPAC Name: 2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile
• SMILES: CC(C)(C)CS(=O)(=O)c1ccc(-c2nc(Cl)nc3ccsc23)cc1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Cl)nc4ccsc34)cn2)C1.N#CCC1(n2cc(-c3nc(Cl)nc4ccsc34)cn2)CCOCC1.N#CCC1(n2cc(-c3nc(Cl)nc4ccsc34)cn2)COC1
• InChI: InChI=1S/C17H17ClN2O2S2.C16H15ClN6O2S2.C16H14ClN5OS.C14H10ClN5OS/c1-17(2,3)10-24(21,22)12-6-4-11(5-7-12)14-15-13(8-9-23-15)19-16(18)20-14;1-2-27(24,25)22-9-16(10-22,4-5-18)23-8-11(7-19-23)13-14-12(3-6-26-14)20-15(17)21-13;17-15-20-12-1-8-24-14(12)13(21-15)11-9-19-22(10-11)16(2-5-18)3-6-23-7-4-16;15-13-18-10-1-4-22-12(10)11(19-13)9-5-17-20(6-9)14(2-3-16)7-21-8-14/h4-9H,10H2,1-3H3;3,6-8H,2,4,9-10H2,1H3;1,8-10H,2-4,6-7H2;1,4-6H,2,7-8H2
• InChIKey: SNDFQMDSEIBXBN-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 317.93 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.47
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile?

The IUPAC name of 2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile (CID 160881848) is 2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile.

What is the SMILES notation for 2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile?

The canonical SMILES for 2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile is CC(C)(C)CS(=O)(=O)c1ccc(-c2nc(Cl)nc3ccsc23)cc1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Cl)nc4ccsc34)cn2)C1.N#CCC1(n2cc(-c3nc(Cl)nc4ccsc34)cn2)CCOCC1.N#CCC1(n2cc(-c3nc(Cl)nc4ccsc34)cn2)COC1.

What is the InChIKey of 2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile?

The InChIKey is SNDFQMDSEIBXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S2.C16H15ClN6O2S2.C16H14ClN5OS.C14H10ClN5OS/c1-17(2,3)10-24(21,22)12-6-4-11(5-7-12)14-15-13(8-9-23-15)19-16(18)20-14;1-2-27(24,25)22-9-16(10-22,4-5-18)23-8-11(7-19-23)13-14-12(3-6-26-14)20-15(17)21-13;17-15-20-12-1-8-24-14(12)13(21-15)11-9-19-22(10-11)16(2-5-18)3-6-23-7-4-16;15-13-18-10-1-4-22-12(10)11(19-13)9-5-17-20(6-9)14(2-3-16)7-21-8-14/h4-9H,10H2,1-3H3;3,6-8H,2,4,9-10H2,1H3;1,8-10H,2-4,6-7H2;1,4-6H,2,7-8H2.

What are the key properties of 2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile?

2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile has a molecular weight of 1495.47 g/mol, XLogP of 13.79, 14 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile is sourced from PubChem (CID 160881848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).