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

C18H10Cl2N2OS2 — CID 6218468

IUPAC2-[(Z)-1-chloro-2-(4-chlorophenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(/C(Cl)=C/c2ccc(Cl)cc2)nc2scc(-c3cccs3)c12
InChIInChI=1S/C18H10Cl2N2OS2/c19-11-5-3-10(4-6-11)8-13(20)16-21-17(23)15-12(9-25-18(15)22-16)14-2-1-7-24-14/h1-9H,(H,21,22,23)/b13-8-
InChIKeyBAVZIZKTKPZIQJ-JYRVWZFOSA-N
MW405.33 g/mol
LogP6.10
Rot. Bonds3

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

2-[(Z)-1-chloro-2-(4-chlorophenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 6218468) has the molecular formula C18H10Cl2N2OS2 and a molecular weight of 405.33 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(4-chlorophenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(4-chlorophenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID6218468
Molecular FormulaC18H10Cl2N2OS2
Molecular Weight405.33 g/mol
Exact Mass403.96
IUPAC Name2-[(Z)-1-chloro-2-(4-chlorophenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(/C(Cl)=C/c2ccc(Cl)cc2)nc2scc(-c3cccs3)c12
InChIInChI=1S/C18H10Cl2N2OS2/c19-11-5-3-10(4-6-11)8-13(20)16-21-17(23)15-12(9-25-18(15)22-16)14-2-1-7-24-14/h1-9H,(H,21,22,23)/b13-8-
InChIKeyBAVZIZKTKPZIQJ-JYRVWZFOSA-N
XLogP6.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[4-(dimethylamino)phenyl]ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8586685
2-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8586686
2-(4-chlorophenyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868588
2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 30228473
5-thiophen-2-yl-2-[(E)-2-thiophen-3-ylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 6217988
2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065049
[(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-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 134093392
2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8585499
2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 7247141

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(4-chlorophenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(4-chlorophenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 6218468) is 2-[(Z)-1-chloro-2-(4-chlorophenyl)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-chlorophenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(4-chlorophenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(/C(Cl)=C/c2ccc(Cl)cc2)nc2scc(-c3cccs3)c12.
What is the InChIKey of 2-[(Z)-1-chloro-2-(4-chlorophenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BAVZIZKTKPZIQJ-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H10Cl2N2OS2/c19-11-5-3-10(4-6-11)8-13(20)16-21-17(23)15-12(9-25-18(15)22-16)14-2-1-7-24-14/h1-9H,(H,21,22,23)/b13-8-.
What are the key properties of 2-[(Z)-1-chloro-2-(4-chlorophenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(Z)-1-chloro-2-(4-chlorophenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 405.33 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(4-chlorophenyl)ethenyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6218468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).