tert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate

C20H22N2O2S — CID 139225002

IUPACtert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
SMILESCC(C)(C)OC(=O)CC1c2ccccc2NC(=S)N1c1ccccc1
InChIInChI=1S/C20H22N2O2S/c1-20(2,3)24-18(23)13-17-15-11-7-8-12-16(15)21-19(25)22(17)14-9-5-4-6-10-14/h4-12,17H,13H2,1-3H3,(H,21,25)
InChIKeyDATVNFKDLCLVRM-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate

tert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate (PubChem CID 139225002) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is tert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
PubChem CID139225002
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Nametert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
SMILESCC(C)(C)OC(=O)CC1c2ccccc2NC(=S)N1c1ccccc1
InChIInChI=1S/C20H22N2O2S/c1-20(2,3)24-18(23)13-17-15-11-7-8-12-16(15)21-19(25)22(17)14-9-5-4-6-10-14/h4-12,17H,13H2,1-3H3,(H,21,25)
InChIKeyDATVNFKDLCLVRM-UHFFFAOYSA-N
XLogP4.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.68
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

methyl 2-[3-(5-aminopentyl)-2-anilino-4H-quinazolin-4-yl]acetate
CID 25112354
Methyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate
CID 135971402
Methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate
CID 135971403
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 4-[(1-carbamoyl-3,4-dihydro-2H-quinolin-7-yl)amino]cyclohexane-1-carboxylate
CID 122147219
Methyl 2-[3-(4-fluorophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
CID 15831703
Methanol;methyl 2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate
CID 145629834
methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate
CID 170783614
Ethyl 2-(2-oxo-3-phenyl-1,4-dihydroquinazolin-4-yl)acetate
CID 10968918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
The IUPAC name of tert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate (CID 139225002) is tert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate is CC(C)(C)OC(=O)CC1c2ccccc2NC(=S)N1c1ccccc1.
What is the InChIKey of tert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
The InChIKey is DATVNFKDLCLVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-20(2,3)24-18(23)13-17-15-11-7-8-12-16(15)21-19(25)22(17)14-9-5-4-6-10-14/h4-12,17H,13H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
tert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate has a molecular weight of 354.48 g/mol, XLogP of 4.68, 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-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate is sourced from PubChem (CID 139225002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).