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

C22H11ClN2S2 — CID 118544011

IUPAC2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2cccc3c2sc2ccccc23)c2sc3ccccc3c2n1
InChIInChI=1S/C22H11ClN2S2/c23-22-24-18-14-7-2-4-11-17(14)27-21(18)19(25-22)15-9-5-8-13-12-6-1-3-10-16(12)26-20(13)15/h1-11H
InChIKeyRERSVGFFVMOGGH-UHFFFAOYSA-N
MW402.93 g/mol
LogP7.53
Rot. Bonds1

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

2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118544011) has the molecular formula C22H11ClN2S2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118544011
Molecular FormulaC22H11ClN2S2
Molecular Weight402.93 g/mol
Exact Mass402.01
IUPAC Name2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2cccc3c2sc2ccccc23)c2sc3ccccc3c2n1
InChIInChI=1S/C22H11ClN2S2/c23-22-24-18-14-7-2-4-11-17(14)27-21(18)19(25-22)15-9-5-8-13-12-6-1-3-10-16(12)26-20(13)15/h1-11H
InChIKeyRERSVGFFVMOGGH-UHFFFAOYSA-N
XLogP7.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 170529260
4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine
CID 122490049
2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118544075
2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 130222145
2-chloro-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 118539812
2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 126718718
2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163273059
4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309385
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153309320
4-(3-chlorophenyl)dibenzothiophene
CID 118232411
2-phenyl-4-[2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[2-[2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[2-[2-[2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[2-[2-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158178453
2-chloro-4-naphthalen-1-yl-6-naphtho[1,2-b][1]benzothiol-5-yl-1,3,5-triazine
CID 162700550

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 118544011) is 2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine is Clc1nc(-c2cccc3c2sc2ccccc23)c2sc3ccccc3c2n1.
What is the InChIKey of 2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is RERSVGFFVMOGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClN2S2/c23-22-24-18-14-7-2-4-11-17(14)27-21(18)19(25-22)15-9-5-8-13-12-6-1-3-10-16(12)26-20(13)15/h1-11H.
What are the key properties of 2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 402.93 g/mol, XLogP of 7.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118544011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).