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

C21H14N2S — CID 130266371

IUPAC4-methyl-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1nc(-c2ccc3ccccc3c2)nc2c1sc1ccccc12
InChIInChI=1S/C21H14N2S/c1-13-20-19(17-8-4-5-9-18(17)24-20)23-21(22-13)16-11-10-14-6-2-3-7-15(14)12-16/h2-12H,1H3
InChIKeyOQYPWFCQDRLWDZ-UHFFFAOYSA-N
MW326.42 g/mol
LogP5.97
Rot. Bonds1

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

4-methyl-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130266371) has the molecular formula C21H14N2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-methyl-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-methyl-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID130266371
Molecular FormulaC21H14N2S
Molecular Weight326.42 g/mol
Exact Mass326.09
IUPAC Name4-methyl-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1nc(-c2ccc3ccccc3c2)nc2c1sc1ccccc12
InChIInChI=1S/C21H14N2S/c1-13-20-19(17-8-4-5-9-18(17)24-20)23-21(22-13)16-11-10-14-6-2-3-7-15(14)12-16/h2-12H,1H3
InChIKeyOQYPWFCQDRLWDZ-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

2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 130266122
2-fluoro-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118245250
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
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088
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-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
4-naphthalen-2-yl-2-(4-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176853419
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
2-naphthalen-2-yl-4-phenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine
CID 164721420
2-(3-chlorodibenzothiophen-4-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 155040144

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-methyl-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 130266371) is 4-methyl-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-methyl-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-methyl-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is Cc1nc(-c2ccc3ccccc3c2)nc2c1sc1ccccc12.
What is the InChIKey of 4-methyl-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is OQYPWFCQDRLWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2S/c1-13-20-19(17-8-4-5-9-18(17)24-20)23-21(22-13)16-11-10-14-6-2-3-7-15(14)12-16/h2-12H,1H3.
What are the key properties of 4-methyl-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
4-methyl-2-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 4-methyl-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130266371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).