4-chloro-[1]benzothiolo[3,2-d]pyrimidine

C10H5ClN2S — CID 821835

IUPAC4-chloro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1ncnc2c1sc1ccccc12
InChIInChI=1S/C10H5ClN2S/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9/h1-5H
InChIKeyGRJAFENSUSLYET-UHFFFAOYSA-N
MW220.68 g/mol
LogP3.50
Rot. Bonds

About 4-chloro-[1]benzothiolo[3,2-d]pyrimidine

4-chloro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 821835) has the molecular formula C10H5ClN2S and a molecular weight of 220.68 g/mol. Its IUPAC name is 4-chloro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID821835
Molecular FormulaC10H5ClN2S
Molecular Weight220.68 g/mol
Exact Mass219.99
IUPAC Name4-chloro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1ncnc2c1sc1ccccc12
InChIInChI=1S/C10H5ClN2S/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9/h1-5H
InChIKeyGRJAFENSUSLYET-UHFFFAOYSA-N
XLogP3.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine
CID 12695151
N'-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-hydroxymethanimidamide
CID 70675911
4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170212449
4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 168746995
7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156632699
4-chloro-6-methyl-7-pyridin-2-ylthieno[3,2-d]pyrimidine
CID 83971509
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245262
2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 130222145
1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine
CID 57394637
24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 126701981
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245268
[1]benzothiolo[3,2-b]pyridine
CID 174218515

Frequently Asked Questions

What is the IUPAC name of 4-chloro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-chloro-[1]benzothiolo[3,2-d]pyrimidine (CID 821835) is 4-chloro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-chloro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-chloro-[1]benzothiolo[3,2-d]pyrimidine is Clc1ncnc2c1sc1ccccc12.
What is the InChIKey of 4-chloro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is GRJAFENSUSLYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2S/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9/h1-5H.
What are the key properties of 4-chloro-[1]benzothiolo[3,2-d]pyrimidine?
4-chloro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 220.68 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 821835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).