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

C20H16ClN3OS2 — CID 8586685

IUPAC2-[(Z)-1-chloro-2-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCN(C)c1ccc(/C=C(\Cl)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H16ClN3OS2/c1-24(2)13-7-5-12(6-8-13)10-15(21)18-22-19(25)17-14(11-27-20(17)23-18)16-4-3-9-26-16/h3-11H,1-2H3,(H,22,23,25)/b15-10-
InChIKeyZXQIKAJFNQKIES-GDNBJRDFSA-N
MW413.96 g/mol
LogP5.52
Rot. Bonds4

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

2-[(Z)-1-chloro-2-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 8586685) has the molecular formula C20H16ClN3OS2 and a molecular weight of 413.96 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID8586685
Molecular FormulaC20H16ClN3OS2
Molecular Weight413.96 g/mol
Exact Mass413.04
IUPAC Name2-[(Z)-1-chloro-2-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCN(C)c1ccc(/C=C(\Cl)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H16ClN3OS2/c1-24(2)13-7-5-12(6-8-13)10-15(21)18-22-19(25)17-14(11-27-20(17)23-18)16-4-3-9-26-16/h3-11H,1-2H3,(H,22,23,25)/b15-10-
InChIKeyZXQIKAJFNQKIES-GDNBJRDFSA-N
XLogP5.52
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.96
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

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-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8586686
2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 30228473
2-(4-chlorophenyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868588
5-thiophen-2-yl-2-[(E)-2-thiophen-3-ylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 6217988
[(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
2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065049
N-methyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenylacetamide
CID 24654386
2-[(1R)-1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023237
2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7587993

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 8586685) is 2-[(Z)-1-chloro-2-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is CN(C)c1ccc(/C=C(\Cl)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(Z)-1-chloro-2-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZXQIKAJFNQKIES-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H16ClN3OS2/c1-24(2)13-7-5-12(6-8-13)10-15(21)18-22-19(25)17-14(11-27-20(17)23-18)16-4-3-9-26-16/h3-11H,1-2H3,(H,22,23,25)/b15-10-.
What are the key properties of 2-[(Z)-1-chloro-2-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(Z)-1-chloro-2-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 413.96 g/mol, XLogP of 5.52, 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-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8586685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).