4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride

C13H17ClN2S — CID 127050710

IUPAC4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
SMILESCc1sc2c(c1C1C=CNC=N1)CCCC2.Cl
InChIInChI=1S/C13H16N2S.ClH/c1-9-13(11-6-7-14-8-15-11)10-4-2-3-5-12(10)16-9;/h6-8,11H,2-5H2,1H3,(H,14,15);1H
InChIKeyCCBABGXWYWPARY-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.54
Rot. Bonds1

About 4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride

4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride (PubChem CID 127050710) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride.

Molecular Properties

Compound Name4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
PubChem CID127050710
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
SMILESCc1sc2c(c1C1C=CNC=N1)CCCC2.Cl
InChIInChI=1S/C13H16N2S.ClH/c1-9-13(11-6-7-14-8-15-11)10-4-2-3-5-12(10)16-9;/h6-8,11H,2-5H2,1H3,(H,14,15);1H
InChIKeyCCBABGXWYWPARY-UHFFFAOYSA-N
XLogP3.54
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride?
The IUPAC name of 4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride (CID 127050710) is 4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride.
What is the SMILES notation for 4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride?
The canonical SMILES for 4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride is Cc1sc2c(c1C1C=CNC=N1)CCCC2.Cl.
What is the InChIKey of 4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride?
The InChIKey is CCBABGXWYWPARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S.ClH/c1-9-13(11-6-7-14-8-15-11)10-4-2-3-5-12(10)16-9;/h6-8,11H,2-5H2,1H3,(H,14,15);1H.
What are the key properties of 4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride?
4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride has a molecular weight of 268.81 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride is sourced from PubChem (CID 127050710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).