2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C19H13ClN2O2S2 — CID 8586686

IUPAC2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(/C=C(\Cl)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H13ClN2O2S2/c1-24-12-5-2-4-11(8-12)9-14(20)17-21-18(23)16-13(10-26-19(16)22-17)15-6-3-7-25-15/h2-10H,1H3,(H,21,22,23)/b14-9-
InChIKeyCQPROFHLFMACIW-ZROIWOOFSA-N
MW400.91 g/mol
LogP5.46
Rot. Bonds4

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

2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 8586686) has the molecular formula C19H13ClN2O2S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID8586686
Molecular FormulaC19H13ClN2O2S2
Molecular Weight400.91 g/mol
Exact Mass400.01
IUPAC Name2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(/C=C(\Cl)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H13ClN2O2S2/c1-24-12-5-2-4-11(8-12)9-14(20)17-21-18(23)16-13(10-26-19(16)22-17)15-6-3-7-25-15/h2-10H,1H3,(H,21,22,23)/b14-9-
InChIKeyCQPROFHLFMACIW-ZROIWOOFSA-N
XLogP5.46
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 30228473
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7226490
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-methylbenzoate
CID 7956711
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7932754
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7932753
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-phenylprop-2-enoate
CID 7766621
2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4884624
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-phenylprop-2-enoate
CID 7766623
2-(4-chlorophenyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868588

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 8586686) is 2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is COc1cccc(/C=C(\Cl)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)c1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CQPROFHLFMACIW-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H13ClN2O2S2/c1-24-12-5-2-4-11(8-12)9-14(20)17-21-18(23)16-13(10-26-19(16)22-17)15-6-3-7-25-15/h2-10H,1H3,(H,21,22,23)/b14-9-.
What are the key properties of 2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 400.91 g/mol, XLogP of 5.46, 4 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-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8586686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).