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

C20H21ClN2O2S — CID 139225004

IUPACtert-butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1c2ccccc2NC(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O2S/c1-20(2,3)25-18(24)12-17-15-6-4-5-7-16(15)22-19(26)23(17)14-10-8-13(21)9-11-14/h4-11,17H,12H2,1-3H3,(H,22,26)
InChIKeyUBPOLEJDICRUEJ-UHFFFAOYSA-N
MW388.92 g/mol
LogP5.33
Rot. Bonds3

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

tert-butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate (PubChem CID 139225004) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
PubChem CID139225004
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Nametert-butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1c2ccccc2NC(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O2S/c1-20(2,3)25-18(24)12-17-15-6-4-5-7-16(15)22-19(26)23(17)14-10-8-13(21)9-11-14/h4-11,17H,12H2,1-3H3,(H,22,26)
InChIKeyUBPOLEJDICRUEJ-UHFFFAOYSA-N
XLogP5.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.92
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
Ethyl 2-(2-oxo-3-phenyl-1,4-dihydroquinazolin-4-yl)acetate
CID 10968918
Tert-butyl 2-(2-oxo-3-phenyl-1,4-dihydroquinazolin-4-yl)acetate
CID 15880523
Tert-butyl 2-(3-cyclohexyl-2-oxo-1,4-dihydroquinazolin-4-yl)acetate
CID 15880525
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
Methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
CID 139225005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate (CID 139225004) is tert-butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate is CC(C)(C)OC(=O)CC1c2ccccc2NC(=S)N1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The InChIKey is UBPOLEJDICRUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-20(2,3)25-18(24)12-17-15-6-4-5-7-16(15)22-19(26)23(17)14-10-8-13(21)9-11-14/h4-11,17H,12H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
tert-butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate has a molecular weight of 388.92 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate is sourced from PubChem (CID 139225004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).