5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile

C14H12N6OS — CID 937481

IUPAC5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1N
InChIInChI=1S/C14H12N6OS/c15-5-7-6-17-20(11(7)16)14-18-12(21)10-8-3-1-2-4-9(8)22-13(10)19-14/h6H,1-4,16H2,(H,18,19,21)
InChIKeySYNWDEPYOUYQGV-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.50
Rot. Bonds1

About 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile

5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile (PubChem CID 937481) has the molecular formula C14H12N6OS and a molecular weight of 312.36 g/mol. Its IUPAC name is 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile
PubChem CID937481
Molecular FormulaC14H12N6OS
Molecular Weight312.36 g/mol
Exact Mass312.08
IUPAC Name5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1N
InChIInChI=1S/C14H12N6OS/c15-5-7-6-17-20(11(7)16)14-18-12(21)10-8-3-1-2-4-9(8)22-13(10)19-14/h6H,1-4,16H2,(H,18,19,21)
InChIKeySYNWDEPYOUYQGV-UHFFFAOYSA-N
XLogP1.50
TPSA113.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile (CID 937481) is 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile is N#Cc1cnn(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1N.
What is the InChIKey of 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile?
The InChIKey is SYNWDEPYOUYQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6OS/c15-5-7-6-17-20(11(7)16)14-18-12(21)10-8-3-1-2-4-9(8)22-13(10)19-14/h6H,1-4,16H2,(H,18,19,21).
What are the key properties of 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile?
5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile has a molecular weight of 312.36 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 937481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).