methyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate

C18H15ClN2O3S — CID 168551720

IUPACmethyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cccc(Cl)c1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H15ClN2O3S/c1-24-15(22)9-10-25-14-8-4-6-12(19)16(14)17-20-13-7-3-2-5-11(13)18(23)21-17/h2-8H,9-10H2,1H3,(H,20,21,23)
InChIKeyPOHIOBKQQFTIIE-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.90
Rot. Bonds5

About methyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate

methyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate (PubChem CID 168551720) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is methyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate
PubChem CID168551720
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Namemethyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cccc(Cl)c1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H15ClN2O3S/c1-24-15(22)9-10-25-14-8-4-6-12(19)16(14)17-20-13-7-3-2-5-11(13)18(23)21-17/h2-8H,9-10H2,1H3,(H,20,21,23)
InChIKeyPOHIOBKQQFTIIE-UHFFFAOYSA-N
XLogP3.90
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-methoxy-3-oxopropyl)sulfanylquinoline-2-carboxylate
CID 15166991
[3,5-dichloro-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
CID 168553239
methyl 4-(2-chlorophenyl)sulfanylbutanoate
CID 43378296
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
methyl 6-(4-oxo-3H-quinazolin-2-yl)pyridine-2-carboxylate
CID 171934177
2-[2-hydroxy-6-(methylamino)phenyl]-3H-quinazolin-4-one
CID 168552978
methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 135476431
2-(3-chloro-2-fluorophenyl)-3H-quinazolin-4-one
CID 168511648
2-[4-chloro-2-methoxy-6-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
CID 168552022
[3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate
CID 168552263
2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3H-quinazolin-4-one
CID 137258168
2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3H-quinazolin-4-one
CID 135452683

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate (CID 168551720) is methyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate is COC(=O)CCSc1cccc(Cl)c1-c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of methyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate?
The InChIKey is POHIOBKQQFTIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c1-24-15(22)9-10-25-14-8-4-6-12(19)16(14)17-20-13-7-3-2-5-11(13)18(23)21-17/h2-8H,9-10H2,1H3,(H,20,21,23).
What are the key properties of methyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate?
methyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate has a molecular weight of 374.85 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 168551720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).