2-[1-ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C24H23N7O2S2 — CID 164613153

About 2-[1-ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 164613153) has the molecular formula C24H23N7O2S2 and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 164613153
• Molecular Formula: C24H23N7O2S2
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.14
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(C)s4)cc4cnc5[nH]ccc5c43)cn2)C1
• InChI: InChI=1S/C24H23N7O2S2/c1-3-35(32,33)29-14-24(15-29,7-8-25)30-13-18(12-28-30)31-20(21-5-4-16(2)34-21)10-17-11-27-23-19(22(17)31)6-9-26-23/h4-6,9-13H,3,7,14-15H2,1-2H3,(H,26,27)
• InChIKey: ZAONXSBDABQFAF-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 112.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 164613153) is 2-[1-ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(C)s4)cc4cnc5[nH]ccc5c43)cn2)C1.

What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is ZAONXSBDABQFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2S2/c1-3-35(32,33)29-14-24(15-29,7-8-25)30-13-18(12-28-30)31-20(21-5-4-16(2)34-21)10-17-11-27-23-19(22(17)31)6-9-26-23/h4-6,9-13H,3,7,14-15H2,1-2H3,(H,26,27).

What are the key properties of 2-[1-ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 505.63 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethylsulfonyl-3-[4-[4-(5-methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 164613153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).