2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H16Cl2N4OS — CID 75978246

IUPAC2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(Cl)=Cc3cnn(CCCl)c3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C20H16Cl2N4OS/c1-12-16(14-5-3-2-4-6-14)17-19(27)24-18(25-20(17)28-12)15(22)9-13-10-23-26(11-13)8-7-21/h2-6,9-11H,7-8H2,1H3,(H,24,25,27)
InChIKeyXCEDORFOGSDJNF-UHFFFAOYSA-N
MW431.35 g/mol
LogP5.13
Rot. Bonds5

About 2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 75978246) has the molecular formula C20H16Cl2N4OS and a molecular weight of 431.35 g/mol. Its IUPAC name is 2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID75978246
Molecular FormulaC20H16Cl2N4OS
Molecular Weight431.35 g/mol
Exact Mass430.04
IUPAC Name2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(Cl)=Cc3cnn(CCCl)c3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C20H16Cl2N4OS/c1-12-16(14-5-3-2-4-6-14)17-19(27)24-18(25-20(17)28-12)15(22)9-13-10-23-26(11-13)8-7-21/h2-6,9-11H,7-8H2,1H3,(H,24,25,27)
InChIKeyXCEDORFOGSDJNF-UHFFFAOYSA-N
XLogP5.13
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.35
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18291154
2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 6223658
2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 135725651
2-methoxyethyl 2-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 34427285
2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4831750
2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one
CID 135996402
2-[1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4883022
6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575451
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
2-(2,6-difluorophenyl)-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889421
3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 23411399
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 20999068

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 75978246) is 2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(C(Cl)=Cc3cnn(CCCl)c3)[nH]c(=O)c2c1-c1ccccc1.
What is the InChIKey of 2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XCEDORFOGSDJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4OS/c1-12-16(14-5-3-2-4-6-14)17-19(27)24-18(25-20(17)28-12)15(22)9-13-10-23-26(11-13)8-7-21/h2-6,9-11H,7-8H2,1H3,(H,24,25,27).
What are the key properties of 2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 431.35 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 75978246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).