4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride

C13H12ClFN2S — CID 127050705

IUPAC4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
SMILESCc1sc2c(F)cccc2c1C1C=CNC=N1.Cl
InChIInChI=1S/C13H11FN2S.ClH/c1-8-12(11-5-6-15-7-16-11)9-3-2-4-10(14)13(9)17-8;/h2-7,11H,1H3,(H,15,16);1H
InChIKeyKUWIIZYZEMSRME-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.96
Rot. Bonds1

About 4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride

4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride (PubChem CID 127050705) has the molecular formula C13H12ClFN2S and a molecular weight of 282.77 g/mol. Its IUPAC name is 4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride.

Molecular Properties

Compound Name4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
PubChem CID127050705
Molecular FormulaC13H12ClFN2S
Molecular Weight282.77 g/mol
Exact Mass282.04
IUPAC Name4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
SMILESCc1sc2c(F)cccc2c1C1C=CNC=N1.Cl
InChIInChI=1S/C13H11FN2S.ClH/c1-8-12(11-5-6-15-7-16-11)9-3-2-4-10(14)13(9)17-8;/h2-7,11H,1H3,(H,15,16);1H
InChIKeyKUWIIZYZEMSRME-UHFFFAOYSA-N
XLogP3.96
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride?
The IUPAC name of 4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride (CID 127050705) is 4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride.
What is the SMILES notation for 4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride?
The canonical SMILES for 4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride is Cc1sc2c(F)cccc2c1C1C=CNC=N1.Cl.
What is the InChIKey of 4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride?
The InChIKey is KUWIIZYZEMSRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2S.ClH/c1-8-12(11-5-6-15-7-16-11)9-3-2-4-10(14)13(9)17-8;/h2-7,11H,1H3,(H,15,16);1H.
What are the key properties of 4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride?
4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride has a molecular weight of 282.77 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride is sourced from PubChem (CID 127050705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).