2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine

C17H11FN2S — CID 118245242

IUPAC2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1nc(-c2ccc(F)cc2)nc2c1sc1ccccc12
InChIInChI=1S/C17H11FN2S/c1-10-16-15(13-4-2-3-5-14(13)21-16)20-17(19-10)11-6-8-12(18)9-7-11/h2-9H,1H3
InChIKeyUSHLBVMCBIDLDX-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.96
Rot. Bonds1

About 2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine

2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118245242) has the molecular formula C17H11FN2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118245242
Molecular FormulaC17H11FN2S
Molecular Weight294.35 g/mol
Exact Mass294.06
IUPAC Name2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1nc(-c2ccc(F)cc2)nc2c1sc1ccccc12
InChIInChI=1S/C17H11FN2S/c1-10-16-15(13-4-2-3-5-14(13)21-16)20-17(19-10)11-6-8-12(18)9-7-11/h2-9H,1H3
InChIKeyUSHLBVMCBIDLDX-UHFFFAOYSA-N
XLogP4.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine (CID 118245242) is 2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine is Cc1nc(-c2ccc(F)cc2)nc2c1sc1ccccc12.
What is the InChIKey of 2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is USHLBVMCBIDLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2S/c1-10-16-15(13-4-2-3-5-14(13)21-16)20-17(19-10)11-6-8-12(18)9-7-11/h2-9H,1H3.
What are the key properties of 2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 294.35 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118245242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).