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

C13H13ClN2S — CID 127049595

IUPAC4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
SMILESCc1c(C2C=CNC=N2)sc2ccccc12.Cl
InChIInChI=1S/C13H12N2S.ClH/c1-9-10-4-2-3-5-12(10)16-13(9)11-6-7-14-8-15-11;/h2-8,11H,1H3,(H,14,15);1H
InChIKeyMMEZIFOFKAZEGT-UHFFFAOYSA-N
MW264.78 g/mol
LogP3.82
Rot. Bonds1

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

4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride (PubChem CID 127049595) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride.

Molecular Properties

Compound Name4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
PubChem CID127049595
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
SMILESCc1c(C2C=CNC=N2)sc2ccccc12.Cl
InChIInChI=1S/C13H12N2S.ClH/c1-9-10-4-2-3-5-12(10)16-13(9)11-6-7-14-8-15-11;/h2-8,11H,1H3,(H,14,15);1H
InChIKeyMMEZIFOFKAZEGT-UHFFFAOYSA-N
XLogP3.82
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine
CID 89750383
4-(3-Chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127049596
4-(3-Bromo-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127049597
5-Methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127049598
5-Chloro-2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127050827
N-methyl(3-methylbenzo[b]thiophen-2-yl)methanamine
CID 22593745
4-(2,5-Dimethylthiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127052655
6-(2,5-Dimethyl-3-thienyl)-1,6-dihydropyrimidine
CID 3604667
4-(6-Chloro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127050707
4-(7-Chloro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127050708
4-(2-Methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127050710
5-Chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride
CID 127050711

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride?
The IUPAC name of 4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride (CID 127049595) is 4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride.
What is the SMILES notation for 4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride?
The canonical SMILES for 4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride is Cc1c(C2C=CNC=N2)sc2ccccc12.Cl.
What is the InChIKey of 4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride?
The InChIKey is MMEZIFOFKAZEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S.ClH/c1-9-10-4-2-3-5-12(10)16-13(9)11-6-7-14-8-15-11;/h2-8,11H,1H3,(H,14,15);1H.
What are the key properties of 4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride?
4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride has a molecular weight of 264.78 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride is sourced from PubChem (CID 127049595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).