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

C14H14Cl2N2S — CID 127050827

IUPAC5-chloro-2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
SMILESCC1=NC(c2sc3ccccc3c2C)C(Cl)=CN1.Cl
InChIInChI=1S/C14H13ClN2S.ClH/c1-8-10-5-3-4-6-12(10)18-14(8)13-11(15)7-16-9(2)17-13;/h3-7,13H,1-2H3,(H,16,17);1H
InChIKeyOMMYWYIEHJEKIN-UHFFFAOYSA-N
MW313.25 g/mol
LogP4.77
Rot. Bonds1

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

5-chloro-2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride (PubChem CID 127050827) has the molecular formula C14H14Cl2N2S and a molecular weight of 313.25 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride.

Molecular Properties

Compound Name5-chloro-2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
PubChem CID127050827
Molecular FormulaC14H14Cl2N2S
Molecular Weight313.25 g/mol
Exact Mass312.03
IUPAC Name5-chloro-2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
SMILESCC1=NC(c2sc3ccccc3c2C)C(Cl)=CN1.Cl
InChIInChI=1S/C14H13ClN2S.ClH/c1-8-10-5-3-4-6-12(10)18-14(8)13-11(15)7-16-9(2)17-13;/h3-7,13H,1-2H3,(H,16,17);1H
InChIKeyOMMYWYIEHJEKIN-UHFFFAOYSA-N
XLogP4.77
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 54.77
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-Methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127049595
4-(3-Chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127049596
5-Methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127049598
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
5-Chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride
CID 127050711
5-Methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127050713
4-(5-Chloro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127050815
4-(4-Fluoro-2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127051375
2-Methyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127053124
4-(2-Methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidine;hydrochloride
CID 127049599

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride?
The IUPAC name of 5-chloro-2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride (CID 127050827) is 5-chloro-2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride.
What is the SMILES notation for 5-chloro-2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride?
The canonical SMILES for 5-chloro-2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride is CC1=NC(c2sc3ccccc3c2C)C(Cl)=CN1.Cl.
What is the InChIKey of 5-chloro-2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride?
The InChIKey is OMMYWYIEHJEKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S.ClH/c1-8-10-5-3-4-6-12(10)18-14(8)13-11(15)7-16-9(2)17-13;/h3-7,13H,1-2H3,(H,16,17);1H.
What are the key properties of 5-chloro-2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride?
5-chloro-2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride has a molecular weight of 313.25 g/mol, XLogP of 4.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride is sourced from PubChem (CID 127050827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).