2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

C26H15ClN2S — CID 118544075

IUPAC2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2ccc(-c3ccccc3)c3ccccc23)c2sc3ccccc3c2n1
InChIInChI=1S/C26H15ClN2S/c27-26-28-23(25-24(29-26)21-12-6-7-13-22(21)30-25)20-15-14-17(16-8-2-1-3-9-16)18-10-4-5-11-19(18)20/h1-15H
InChIKeyBZWZQJOQWLWICV-UHFFFAOYSA-N
MW422.94 g/mol
LogP7.99
Rot. Bonds2

About 2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118544075) has the molecular formula C26H15ClN2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118544075
Molecular FormulaC26H15ClN2S
Molecular Weight422.94 g/mol
Exact Mass422.06
IUPAC Name2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2ccc(-c3ccccc3)c3ccccc23)c2sc3ccccc3c2n1
InChIInChI=1S/C26H15ClN2S/c27-26-28-23(25-24(29-26)21-12-6-7-13-22(21)30-25)20-15-14-17(16-8-2-1-3-9-16)18-10-4-5-11-19(18)20/h1-15H
InChIKeyBZWZQJOQWLWICV-UHFFFAOYSA-N
XLogP7.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 118544011
4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine
CID 122490049
2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 170529260
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 126718718
2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 130222145
28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 137421877
2-[3-[3-(3,4-diphenylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229435
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-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130210775
24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118544008
2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163273059

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 118544075) is 2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is Clc1nc(-c2ccc(-c3ccccc3)c3ccccc23)c2sc3ccccc3c2n1.
What is the InChIKey of 2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BZWZQJOQWLWICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClN2S/c27-26-28-23(25-24(29-26)21-12-6-7-13-22(21)30-25)20-15-14-17(16-8-2-1-3-9-16)18-10-4-5-11-19(18)20/h1-15H.
What are the key properties of 2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 422.94 g/mol, XLogP of 7.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118544075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).