4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile

C17H10N4S — CID 70812853

IUPAC4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIInChI=1S/C17H10N4S/c18-8-10-1-3-11(4-2-10)12-5-6-13-14(7-12)22-16-15(13)20-9-21-17(16)19/h1-7,9H,(H2,19,20,21)
InChIKeyPFVIUHOTEJGZHI-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.97
Rot. Bonds1

About 4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile

4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile (PubChem CID 70812853) has the molecular formula C17H10N4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile
PubChem CID70812853
Molecular FormulaC17H10N4S
Molecular Weight302.36 g/mol
Exact Mass302.06
IUPAC Name4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIInChI=1S/C17H10N4S/c18-8-10-1-3-11(4-2-10)12-5-6-13-14(7-12)22-16-15(13)20-9-21-17(16)19/h1-7,9H,(H2,19,20,21)
InChIKeyPFVIUHOTEJGZHI-UHFFFAOYSA-N
XLogP3.97
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile?
The IUPAC name of 4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile (CID 70812853) is 4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile.
What is the SMILES notation for 4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile?
The canonical SMILES for 4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile is N#Cc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1.
What is the InChIKey of 4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile?
The InChIKey is PFVIUHOTEJGZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4S/c18-8-10-1-3-11(4-2-10)12-5-6-13-14(7-12)22-16-15(13)20-9-21-17(16)19/h1-7,9H,(H2,19,20,21).
What are the key properties of 4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile?
4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile has a molecular weight of 302.36 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzonitrile is sourced from PubChem (CID 70812853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).