2-[1-ethylsulfonyl-3-[4-(4-thiophen-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

C23H21N7O2S2 — CID 164621906

IUPAC2-[1-ethylsulfonyl-3-[4-(4-thiophen-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
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4cccs4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIInChI=1S/C23H21N7O2S2/c1-2-34(31,32)28-14-23(15-28,6-7-24)29-13-17(12-27-29)30-19(20-4-3-9-33-20)10-16-11-26-22-18(21(16)30)5-8-25-22/h3-5,8-13H,2,6,14-15H2,1H3,(H,25,26)
InChIKeyQOPCTDIJTCSBPX-UHFFFAOYSA-N
MW491.60 g/mol
LogP3.71
Rot. Bonds6

About 2-[1-ethylsulfonyl-3-[4-(4-thiophen-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-thiophen-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 164621906) has the molecular formula C23H21N7O2S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-(4-thiophen-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 Name2-[1-ethylsulfonyl-3-[4-(4-thiophen-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 CID164621906
Molecular FormulaC23H21N7O2S2
Molecular Weight491.60 g/mol
Exact Mass491.12
IUPAC Name2-[1-ethylsulfonyl-3-[4-(4-thiophen-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
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4cccs4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIInChI=1S/C23H21N7O2S2/c1-2-34(31,32)28-14-23(15-28,6-7-24)29-13-17(12-27-29)30-19(20-4-3-9-33-20)10-16-11-26-22-18(21(16)30)5-8-25-22/h3-5,8-13H,2,6,14-15H2,1H3,(H,25,26)
InChIKeyQOPCTDIJTCSBPX-UHFFFAOYSA-N
XLogP3.71
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-ethylsulfonyl-3-[4-(4-thiophen-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-(4-thiophen-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-thiophen-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 164621906) is 2-[1-ethylsulfonyl-3-[4-(4-thiophen-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-thiophen-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-thiophen-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(-c4cccs4)cc4cnc5[nH]ccc5c43)cn2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-(4-thiophen-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 QOPCTDIJTCSBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S2/c1-2-34(31,32)28-14-23(15-28,6-7-24)29-13-17(12-27-29)30-19(20-4-3-9-33-20)10-16-11-26-22-18(21(16)30)5-8-25-22/h3-5,8-13H,2,6,14-15H2,1H3,(H,25,26).
What are the key properties of 2-[1-ethylsulfonyl-3-[4-(4-thiophen-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-thiophen-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 491.60 g/mol, XLogP of 3.71, 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-thiophen-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 164621906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).