butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate

C20H20ClFN2O2S — CID 139225013

IUPACbutyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
SMILESCCCCOC(=O)CC1c2cc(Cl)ccc2NC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C20H20ClFN2O2S/c1-2-3-10-26-19(25)12-18-16-11-13(21)4-9-17(16)23-20(27)24(18)15-7-5-14(22)6-8-15/h4-9,11,18H,2-3,10,12H2,1H3,(H,23,27)
InChIKeyHITGEKDONZCZEQ-UHFFFAOYSA-N
MW406.91 g/mol
LogP5.47
Rot. Bonds6

About butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate

butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate (PubChem CID 139225013) has the molecular formula C20H20ClFN2O2S and a molecular weight of 406.91 g/mol. Its IUPAC name is butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
PubChem CID139225013
Molecular FormulaC20H20ClFN2O2S
Molecular Weight406.91 g/mol
Exact Mass406.09
IUPAC Namebutyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
SMILESCCCCOC(=O)CC1c2cc(Cl)ccc2NC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C20H20ClFN2O2S/c1-2-3-10-26-19(25)12-18-16-11-13(21)4-9-17(16)23-20(27)24(18)15-7-5-14(22)6-8-15/h4-9,11,18H,2-3,10,12H2,1H3,(H,23,27)
InChIKeyHITGEKDONZCZEQ-UHFFFAOYSA-N
XLogP5.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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
Methyl 2-[3-(4-chlorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
CID 139225005
Butyl 2-(6-chloro-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
CID 139225010

Frequently Asked Questions

What is the IUPAC name of butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The IUPAC name of butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate (CID 139225013) is butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate.
What is the SMILES notation for butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The canonical SMILES for butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate is CCCCOC(=O)CC1c2cc(Cl)ccc2NC(=S)N1c1ccc(F)cc1.
What is the InChIKey of butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The InChIKey is HITGEKDONZCZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2S/c1-2-3-10-26-19(25)12-18-16-11-13(21)4-9-17(16)23-20(27)24(18)15-7-5-14(22)6-8-15/h4-9,11,18H,2-3,10,12H2,1H3,(H,23,27).
What are the key properties of butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate has a molecular weight of 406.91 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[6-chloro-3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate is sourced from PubChem (CID 139225013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).