2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(2H-tetrazol-5-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C23H25N13O2S2 — CID 77106588

About 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(2H-tetrazol-5-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(2H-tetrazol-5-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 77106588) has the molecular formula C23H25N13O2S2 and a molecular weight of 579.68 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(2H-tetrazol-5-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(2H-tetrazol-5-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 77106588
• Molecular Formula: C23H25N13O2S2
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.17
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(2H-tetrazol-5-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CCCc5nn[nH]n5)c4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C23H25N13O2S2/c1-2-40(37,38)35-14-23(15-35,6-7-24)36-12-16(10-26-36)20-21-18(5-9-39-21)28-22(29-20)27-17-11-25-34(13-17)8-3-4-19-30-32-33-31-19/h5,9-13H,2-4,6,8,14-15H2,1H3,(H,27,28,29)(H,30,31,32,33)
• InChIKey: DFVRZRQLMXFTJL-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 189.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(2H-tetrazol-5-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(2H-tetrazol-5-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 77106588) is 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(2H-tetrazol-5-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(2H-tetrazol-5-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(2H-tetrazol-5-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CCCc5nn[nH]n5)c4)nc4ccsc34)cn2)C1.

What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(2H-tetrazol-5-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is DFVRZRQLMXFTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N13O2S2/c1-2-40(37,38)35-14-23(15-35,6-7-24)36-12-16(10-26-36)20-21-18(5-9-39-21)28-22(29-20)27-17-11-25-34(13-17)8-3-4-19-30-32-33-31-19/h5,9-13H,2-4,6,8,14-15H2,1H3,(H,27,28,29)(H,30,31,32,33).

What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(2H-tetrazol-5-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(2H-tetrazol-5-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 579.68 g/mol, XLogP of 1.92, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(2H-tetrazol-5-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 77106588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).