12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C20H17N5S — CID 44546167

IUPAC12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCCN1CCc2sc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2C1
InChIInChI=1S/C20H17N5S/c1-2-25-4-3-18-13(11-25)6-19(26-18)12-5-16-15-7-14(8-21)22-10-17(15)24-20(16)23-9-12/h5-7,9-10H,2-4,11H2,1H3,(H,23,24)
InChIKeyGCSYCHSHITWPIH-UHFFFAOYSA-N
MW359.46 g/mol
LogP4.09
Rot. Bonds2

About 12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 44546167) has the molecular formula C20H17N5S and a molecular weight of 359.46 g/mol. Its IUPAC name is 12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID44546167
Molecular FormulaC20H17N5S
Molecular Weight359.46 g/mol
Exact Mass359.12
IUPAC Name12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCCN1CCc2sc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2C1
InChIInChI=1S/C20H17N5S/c1-2-25-4-3-18-13(11-25)6-19(26-18)12-5-16-15-7-14(8-21)22-10-17(15)24-20(16)23-9-12/h5-7,9-10H,2-4,11H2,1H3,(H,23,24)
InChIKeyGCSYCHSHITWPIH-UHFFFAOYSA-N
XLogP4.09
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 44546167) is 12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is CCN1CCc2sc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2C1.
What is the InChIKey of 12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is GCSYCHSHITWPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5S/c1-2-25-4-3-18-13(11-25)6-19(26-18)12-5-16-15-7-14(8-21)22-10-17(15)24-20(16)23-9-12/h5-7,9-10H,2-4,11H2,1H3,(H,23,24).
What are the key properties of 12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 359.46 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 44546167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).