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

C21H18N6S2 — CID 663120

IUPAC5-amino-1-(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2nc(SCc3ccccc3)nc3sc4c(c23)CCCC4)c1N
InChIInChI=1S/C21H18N6S2/c22-10-14-11-24-27(18(14)23)19-17-15-8-4-5-9-16(15)29-20(17)26-21(25-19)28-12-13-6-2-1-3-7-13/h1-3,6-7,11H,4-5,8-9,12,23H2
InChIKeyPKIGTTWOEPTJSJ-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.50
Rot. Bonds4

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

5-amino-1-(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile (PubChem CID 663120) has the molecular formula C21H18N6S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 5-amino-1-(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile
PubChem CID663120
Molecular FormulaC21H18N6S2
Molecular Weight418.55 g/mol
Exact Mass418.10
IUPAC Name5-amino-1-(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2nc(SCc3ccccc3)nc3sc4c(c23)CCCC4)c1N
InChIInChI=1S/C21H18N6S2/c22-10-14-11-24-27(18(14)23)19-17-15-8-4-5-9-16(15)29-20(17)26-21(25-19)28-12-13-6-2-1-3-7-13/h1-3,6-7,11H,4-5,8-9,12,23H2
InChIKeyPKIGTTWOEPTJSJ-UHFFFAOYSA-N
XLogP4.50
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-amino-1-(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile (CID 663120) is 5-amino-1-(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile is N#Cc1cnn(-c2nc(SCc3ccccc3)nc3sc4c(c23)CCCC4)c1N.
What is the InChIKey of 5-amino-1-(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile?
The InChIKey is PKIGTTWOEPTJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6S2/c22-10-14-11-24-27(18(14)23)19-17-15-8-4-5-9-16(15)29-20(17)26-21(25-19)28-12-13-6-2-1-3-7-13/h1-3,6-7,11H,4-5,8-9,12,23H2.
What are the key properties of 5-amino-1-(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile?
5-amino-1-(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile has a molecular weight of 418.55 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 663120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).