(E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C15H7BrClN3OS — CID 135976029

IUPAC(E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)cs1)c1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C15H7BrClN3OS/c16-9-4-11(22-7-9)3-8(6-18)14-19-13-5-10(17)1-2-12(13)15(21)20-14/h1-5,7H,(H,19,20,21)/b8-3+
InChIKeyBKCKGWOAJMPJFL-FPYGCLRLSA-N
MW392.67 g/mol
LogP4.46
Rot. Bonds2

About (E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

(E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135976029) has the molecular formula C15H7BrClN3OS and a molecular weight of 392.67 g/mol. Its IUPAC name is (E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135976029
Molecular FormulaC15H7BrClN3OS
Molecular Weight392.67 g/mol
Exact Mass390.92
IUPAC Name(E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)cs1)c1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C15H7BrClN3OS/c16-9-4-11(22-7-9)3-8(6-18)14-19-13-5-10(17)1-2-12(13)15(21)20-14/h1-5,7H,(H,19,20,21)/b8-3+
InChIKeyBKCKGWOAJMPJFL-FPYGCLRLSA-N
XLogP4.46
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.67
LogP ≤ 54.46
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

(Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5-chlorothiophen-2-yl)prop-2-enenitrile
CID 137269797
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
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile
CID 135454464
4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile
CID 135488318
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
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
(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 135782649
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135976029) is (E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is N#C/C(=C\c1cc(Br)cs1)c1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of (E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is BKCKGWOAJMPJFL-FPYGCLRLSA-N. The full InChI is InChI=1S/C15H7BrClN3OS/c16-9-4-11(22-7-9)3-8(6-18)14-19-13-5-10(17)1-2-12(13)15(21)20-14/h1-5,7H,(H,19,20,21)/b8-3+.
What are the key properties of (E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
(E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 392.67 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromothiophen-2-yl)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135976029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).