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

C14H15ClN2S — CID 127053124

IUPAC2-methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
SMILESCC1=NC(c2c(C)sc3ccccc23)C=CN1.Cl
InChIInChI=1S/C14H14N2S.ClH/c1-9-14(12-7-8-15-10(2)16-12)11-5-3-4-6-13(11)17-9;/h3-8,12H,1-2H3,(H,15,16);1H
InChIKeyNKCYITKHVQOUCN-UHFFFAOYSA-N
MW278.81 g/mol
LogP4.21
Rot. Bonds1

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

2-methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride (PubChem CID 127053124) has the molecular formula C14H15ClN2S and a molecular weight of 278.81 g/mol. Its IUPAC name is 2-methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride.

Molecular Properties

Compound Name2-methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
PubChem CID127053124
Molecular FormulaC14H15ClN2S
Molecular Weight278.81 g/mol
Exact Mass278.06
IUPAC Name2-methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
SMILESCC1=NC(c2c(C)sc3ccccc23)C=CN1.Cl
InChIInChI=1S/C14H14N2S.ClH/c1-9-14(12-7-8-15-10(2)16-12)11-5-3-4-6-13(11)17-9;/h3-8,12H,1-2H3,(H,15,16);1H
InChIKeyNKCYITKHVQOUCN-UHFFFAOYSA-N
XLogP4.21
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.81
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride?
The IUPAC name of 2-methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride (CID 127053124) is 2-methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride.
What is the SMILES notation for 2-methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride?
The canonical SMILES for 2-methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride is CC1=NC(c2c(C)sc3ccccc23)C=CN1.Cl.
What is the InChIKey of 2-methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride?
The InChIKey is NKCYITKHVQOUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S.ClH/c1-9-14(12-7-8-15-10(2)16-12)11-5-3-4-6-13(11)17-9;/h3-8,12H,1-2H3,(H,15,16);1H.
What are the key properties of 2-methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride?
2-methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride has a molecular weight of 278.81 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride is sourced from PubChem (CID 127053124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).