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

C16H9ClN2S — CID 156632699

IUPAC7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1ccc2c(c1)sc1c(-c3ccccc3)ncnc12
InChIInChI=1S/C16H9ClN2S/c17-11-6-7-12-13(8-11)20-16-14(18-9-19-15(12)16)10-4-2-1-3-5-10/h1-9H
InChIKeyOJBQRHRPRJGKTP-UHFFFAOYSA-N
MW296.78 g/mol
LogP5.16
Rot. Bonds1

About 7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 156632699) has the molecular formula C16H9ClN2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID156632699
Molecular FormulaC16H9ClN2S
Molecular Weight296.78 g/mol
Exact Mass296.02
IUPAC Name7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1ccc2c(c1)sc1c(-c3ccccc3)ncnc12
InChIInChI=1S/C16H9ClN2S/c17-11-6-7-12-13(8-11)20-16-14(18-9-19-15(12)16)10-4-2-1-3-5-10/h1-9H
InChIKeyOJBQRHRPRJGKTP-UHFFFAOYSA-N
XLogP5.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.78
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245262
3-chloro-6-(3-phenylphenyl)dibenzothiophene
CID 176630456
2,7-dichloro-[1]benzothiolo[3,2-b][1]benzothiole
CID 12549782
4-chloro-[1]benzothiolo[3,2-d]pyrimidine
CID 821835
7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 88992379
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245268
8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 129291457
4-bromo-7-chloro-1-phenyldibenzothiophene
CID 155763709
4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176865376
4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153028480
12-phenyl-6-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162774814
1-[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-2-chlorophenyl]ethenol
CID 88992383

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 156632699) is 7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is Clc1ccc2c(c1)sc1c(-c3ccccc3)ncnc12.
What is the InChIKey of 7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is OJBQRHRPRJGKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2S/c17-11-6-7-12-13(8-11)20-16-14(18-9-19-15(12)16)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 296.78 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 156632699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).