2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one

C16H13ClN2OS — CID 135783127

IUPAC2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1ccsc1/C=C(\Cl)c1nc2c(C)cccc2c(=O)[nH]1
InChIInChI=1S/C16H13ClN2OS/c1-9-6-7-21-13(9)8-12(17)15-18-14-10(2)4-3-5-11(14)16(20)19-15/h3-8H,1-2H3,(H,18,19,20)/b12-8-
InChIKeyFRYSMVKLLXKQKV-WQLSENKSSA-N
MW316.81 g/mol
LogP4.34
Rot. Bonds2

About 2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one

2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 135783127) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one
PubChem CID135783127
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1ccsc1/C=C(\Cl)c1nc2c(C)cccc2c(=O)[nH]1
InChIInChI=1S/C16H13ClN2OS/c1-9-6-7-21-13(9)8-12(17)15-18-14-10(2)4-3-5-11(14)16(20)19-15/h3-8H,1-2H3,(H,18,19,20)/b12-8-
InChIKeyFRYSMVKLLXKQKV-WQLSENKSSA-N
XLogP4.34
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one (CID 135783127) is 2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one is Cc1ccsc1/C=C(\Cl)c1nc2c(C)cccc2c(=O)[nH]1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is FRYSMVKLLXKQKV-WQLSENKSSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-9-6-7-21-13(9)8-12(17)15-18-14-10(2)4-3-5-11(14)16(20)19-15/h3-8H,1-2H3,(H,18,19,20)/b12-8-.
What are the key properties of 2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one?
2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 316.81 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135783127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).