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

C12H10Cl2N2S — CID 127049596

IUPAC4-(3-chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
SMILESCl.Clc1c(C2C=CNC=N2)sc2ccccc12
InChIInChI=1S/C12H9ClN2S.ClH/c13-11-8-3-1-2-4-10(8)16-12(11)9-5-6-14-7-15-9;/h1-7,9H,(H,14,15);1H
InChIKeyMNFCUPDWHRTWQD-UHFFFAOYSA-N
MW285.20 g/mol
LogP4.16
Rot. Bonds1

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

4-(3-chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride (PubChem CID 127049596) has the molecular formula C12H10Cl2N2S and a molecular weight of 285.20 g/mol. Its IUPAC name is 4-(3-chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride.

Molecular Properties

Compound Name4-(3-chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
PubChem CID127049596
Molecular FormulaC12H10Cl2N2S
Molecular Weight285.20 g/mol
Exact Mass283.99
IUPAC Name4-(3-chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride
SMILESCl.Clc1c(C2C=CNC=N2)sc2ccccc12
InChIInChI=1S/C12H9ClN2S.ClH/c13-11-8-3-1-2-4-10(8)16-12(11)9-5-6-14-7-15-9;/h1-7,9H,(H,14,15);1H
InChIKeyMNFCUPDWHRTWQD-UHFFFAOYSA-N
XLogP4.16
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride?
The IUPAC name of 4-(3-chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride (CID 127049596) is 4-(3-chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride.
What is the SMILES notation for 4-(3-chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride?
The canonical SMILES for 4-(3-chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride is Cl.Clc1c(C2C=CNC=N2)sc2ccccc12.
What is the InChIKey of 4-(3-chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride?
The InChIKey is MNFCUPDWHRTWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2S.ClH/c13-11-8-3-1-2-4-10(8)16-12(11)9-5-6-14-7-15-9;/h1-7,9H,(H,14,15);1H.
What are the key properties of 4-(3-chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride?
4-(3-chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride has a molecular weight of 285.20 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-1-benzothiophen-2-yl)-1,4-dihydropyrimidine;hydrochloride is sourced from PubChem (CID 127049596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).