(Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile

C15H7Cl2N3OS — CID 137269797

IUPAC(Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(Cl)s1)c1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C15H7Cl2N3OS/c16-9-1-3-11-12(6-9)19-14(20-15(11)21)8(7-18)5-10-2-4-13(17)22-10/h1-6H,(H,19,20,21)/b8-5-
InChIKeyPPSYLOLWRBMCQK-YVMONPNESA-N
MW348.21 g/mol
LogP4.36
Rot. Bonds2

About (Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile

(Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile (PubChem CID 137269797) has the molecular formula C15H7Cl2N3OS and a molecular weight of 348.21 g/mol. Its IUPAC name is (Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile
PubChem CID137269797
Molecular FormulaC15H7Cl2N3OS
Molecular Weight348.21 g/mol
Exact Mass346.97
IUPAC Name(Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(Cl)s1)c1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C15H7Cl2N3OS/c16-9-1-3-11-12(6-9)19-14(20-15(11)21)8(7-18)5-10-2-4-13(17)22-10/h1-6H,(H,19,20,21)/b8-5-
InChIKeyPPSYLOLWRBMCQK-YVMONPNESA-N
XLogP4.36
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135976029
3-(2-chloro-5-nitrophenyl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135492020
(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135651687
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile
CID 135488318
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile
CID 135454464
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135488659
2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 135448620
4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid
CID 154730831
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 135782646
7-chloro-2-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135809695
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 135782554

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile (CID 137269797) is (Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile is N#C/C(=C/c1ccc(Cl)s1)c1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of (Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile?
The InChIKey is PPSYLOLWRBMCQK-YVMONPNESA-N. The full InChI is InChI=1S/C15H7Cl2N3OS/c16-9-1-3-11-12(6-9)19-14(20-15(11)21)8(7-18)5-10-2-4-13(17)22-10/h1-6H,(H,19,20,21)/b8-5-.
What are the key properties of (Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile?
(Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile has a molecular weight of 348.21 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 137269797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).