2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C21H14N2S — CID 130266122

IUPAC2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1nc(-c2ccc3ccccc3c2)c2sc3ccccc3c2n1
InChIInChI=1S/C21H14N2S/c1-13-22-19(16-11-10-14-6-2-3-7-15(14)12-16)21-20(23-13)17-8-4-5-9-18(17)24-21/h2-12H,1H3
InChIKeyRXKQXMLYTOXFPY-UHFFFAOYSA-N
MW326.42 g/mol
LogP5.97
Rot. Bonds1

About 2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130266122) has the molecular formula C21H14N2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID130266122
Molecular FormulaC21H14N2S
Molecular Weight326.42 g/mol
Exact Mass326.09
IUPAC Name2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1nc(-c2ccc3ccccc3c2)c2sc3ccccc3c2n1
InChIInChI=1S/C21H14N2S/c1-13-22-19(16-11-10-14-6-2-3-7-15(14)12-16)21-20(23-13)17-8-4-5-9-18(17)24-21/h2-12H,1H3
InChIKeyRXKQXMLYTOXFPY-UHFFFAOYSA-N
XLogP5.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 130266371
4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176853419
7-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129224970
2-(1,13-diazahexacyclo[10.7.1.02,7.03,18.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 163723767
2-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160968814
2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163800171
1-naphthalen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 176651602
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088
2-(3-naphthalen-1-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163820275
2-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 163641623
2-(3-bromo-5-chlorophenyl)-3-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-b]pyridine
CID 144806140
4-(4-phenylphenyl)-2-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 130266532

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 130266122) is 2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is Cc1nc(-c2ccc3ccccc3c2)c2sc3ccccc3c2n1.
What is the InChIKey of 2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is RXKQXMLYTOXFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2S/c1-13-22-19(16-11-10-14-6-2-3-7-15(14)12-16)21-20(23-13)17-8-4-5-9-18(17)24-21/h2-12H,1H3.
What are the key properties of 2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 326.42 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130266122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).