2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H17ClN2O3S — CID 30228473

IUPAC2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(/C=C(\Cl)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C22H17ClN2O3S/c1-27-15-8-13(9-16(11-15)28-2)10-18(23)20-24-21(26)19-17(12-29-22(19)25-20)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,24,25,26)/b18-10-
InChIKeyAMRYAWUTKRMVPX-ZDLGFXPLSA-N
MW424.91 g/mol
LogP5.41
Rot. Bonds5

About 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 30228473) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID30228473
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(/C=C(\Cl)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C22H17ClN2O3S/c1-27-15-8-13(9-16(11-15)28-2)10-18(23)20-24-21(26)19-17(12-29-22(19)25-20)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,24,25,26)/b18-10-
InChIKeyAMRYAWUTKRMVPX-ZDLGFXPLSA-N
XLogP5.41
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8586686
2-[(Z)-1-chloro-2-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8586685
2-[(Z)-1-chloro-2-(4-chlorophenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 6218468
2-[2-(4-bromophenyl)-1-chloroethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4831022
2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135789452
2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11842406
N-(2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861410
2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 6223658
2-(2-chlorophenyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868492
4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 59298588
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 852970
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 30228473) is 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1cc(/C=C(\Cl)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc(OC)c1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AMRYAWUTKRMVPX-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-27-15-8-13(9-16(11-15)28-2)10-18(23)20-24-21(26)19-17(12-29-22(19)25-20)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,24,25,26)/b18-10-.
What are the key properties of 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 424.91 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 30228473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).