2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C22H12Cl2N2S — CID 155403715

IUPAC2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2ccc(-c3ccccc3)cc2)c2sc3c(Cl)cccc3c2n1
InChIInChI=1S/C22H12Cl2N2S/c23-17-8-4-7-16-19-21(27-20(16)17)18(25-22(24)26-19)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-12H
InChIKeyKFZORFXJAOJSHK-UHFFFAOYSA-N
MW407.33 g/mol
LogP7.49
Rot. Bonds2

About 2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155403715) has the molecular formula C22H12Cl2N2S and a molecular weight of 407.33 g/mol. Its IUPAC name is 2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155403715
Molecular FormulaC22H12Cl2N2S
Molecular Weight407.33 g/mol
Exact Mass406.01
IUPAC Name2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2ccc(-c3ccccc3)cc2)c2sc3c(Cl)cccc3c2n1
InChIInChI=1S/C22H12Cl2N2S/c23-17-8-4-7-16-19-21(27-20(16)17)18(25-22(24)26-19)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-12H
InChIKeyKFZORFXJAOJSHK-UHFFFAOYSA-N
XLogP7.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.33
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 170529260
2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118544075
2,6-dichloro-4,8-diphenylpyrimido[5,4-d]pyrimidine
CID 88869157
2,6-dichloro-4-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 139555802
2-chloro-4-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 146491036
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157338623
2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane
CID 157468453
5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 154600708
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 155403715) is 2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is Clc1nc(-c2ccc(-c3ccccc3)cc2)c2sc3c(Cl)cccc3c2n1.
What is the InChIKey of 2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is KFZORFXJAOJSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2N2S/c23-17-8-4-7-16-19-21(27-20(16)17)18(25-22(24)26-19)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-12H.
What are the key properties of 2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 407.33 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155403715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).