methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate

C17H15ClN2O2S — CID 139225005

IUPACmethyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2NC(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-22-16(21)10-15-13-4-2-3-5-14(13)19-17(23)20(15)12-8-6-11(18)7-9-12/h2-9,15H,10H2,1H3,(H,19,23)
InChIKeyJPZJTOIUEJRSBL-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.16
Rot. Bonds3

About methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate

methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate (PubChem CID 139225005) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
PubChem CID139225005
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Namemethyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2NC(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-22-16(21)10-15-13-4-2-3-5-14(13)19-17(23)20(15)12-8-6-11(18)7-9-12/h2-9,15H,10H2,1H3,(H,19,23)
InChIKeyJPZJTOIUEJRSBL-UHFFFAOYSA-N
XLogP4.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate with MolForge

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Related Compounds

Butyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
CID 139224999
Methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate
CID 139225006
Butyl 2-(6-fluoro-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
CID 139225008
Butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
CID 139225013
Methyl 2-[3-(4-fluorophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
CID 15831703
Ethyl 2-(2-oxo-3-phenyl-1,4-dihydroquinazolin-4-yl)acetate
CID 10968918
Ethyl 2-(3-cyclohexyl-2-oxo-1,4-dihydroquinazolin-4-yl)acetate
CID 134915410
Butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
CID 139224996
Butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
CID 139224998
Butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
CID 139225001
Tert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
CID 139225002
Tert-butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
CID 139225004

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate (CID 139225005) is methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate is COC(=O)CC1c2ccccc2NC(=S)N1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The InChIKey is JPZJTOIUEJRSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-22-16(21)10-15-13-4-2-3-5-14(13)19-17(23)20(15)12-8-6-11(18)7-9-12/h2-9,15H,10H2,1H3,(H,19,23).
What are the key properties of methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate has a molecular weight of 346.84 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate is sourced from PubChem (CID 139225005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).