2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate

C16H10ClN2O3S- — CID 135745942

IUPAC2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCc1ccc(/C=C(\Cl)c2nc3cc(C(=O)[O-])ccc3c(=O)[nH]2)s1
InChIInChI=1S/C16H11ClN2O3S/c1-8-2-4-10(23-8)7-12(17)14-18-13-6-9(16(21)22)3-5-11(13)15(20)19-14/h2-7H,1H3,(H,21,22)(H,18,19,20)/p-1/b12-7-
InChIKeyXEDJAYLDKKGKAW-GHXNOFRVSA-M
MW345.79 g/mol
LogP2.39
Rot. Bonds3

About 2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate

2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135745942) has the molecular formula C16H10ClN2O3S- and a molecular weight of 345.79 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135745942
Molecular FormulaC16H10ClN2O3S-
Molecular Weight345.79 g/mol
Exact Mass345.01
IUPAC Name2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCc1ccc(/C=C(\Cl)c2nc3cc(C(=O)[O-])ccc3c(=O)[nH]2)s1
InChIInChI=1S/C16H11ClN2O3S/c1-8-2-4-10(23-8)7-12(17)14-18-13-6-9(16(21)22)3-5-11(13)15(20)19-14/h2-7H,1H3,(H,21,22)(H,18,19,20)/p-1/b12-7-
InChIKeyXEDJAYLDKKGKAW-GHXNOFRVSA-M
XLogP2.39
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate with MolForge

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Related Compounds

2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135847743
2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135725634
2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135789434
2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 154747117
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135847734
methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136522236
2-[1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4883022
2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135789452
methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135736499
(3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9448661
2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135743720
methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309548

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of 2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135745942) is 2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for 2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate is Cc1ccc(/C=C(\Cl)c2nc3cc(C(=O)[O-])ccc3c(=O)[nH]2)s1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is XEDJAYLDKKGKAW-GHXNOFRVSA-M. The full InChI is InChI=1S/C16H11ClN2O3S/c1-8-2-4-10(23-8)7-12(17)14-18-13-6-9(16(21)22)3-5-11(13)15(20)19-14/h2-7H,1H3,(H,21,22)(H,18,19,20)/p-1/b12-7-.
What are the key properties of 2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 345.79 g/mol, XLogP of 2.39, 3 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-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135745942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).