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

C20H21N3O4S — CID 139225000

IUPACbutyl 2-[3-(4-nitrophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
SMILESCCCCOC(=O)CC1c2ccccc2NC(=S)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O4S/c1-2-3-12-27-19(24)13-18-16-6-4-5-7-17(16)21-20(28)22(18)14-8-10-15(11-9-14)23(25)26/h4-11,18H,2-3,12-13H2,1H3,(H,21,28)
InChIKeyNLHXVEPLKOABFB-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.59
Rot. Bonds7

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

butyl 2-[3-(4-nitrophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate (PubChem CID 139225000) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is butyl 2-[3-(4-nitrophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-(4-nitrophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
PubChem CID139225000
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namebutyl 2-[3-(4-nitrophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
SMILESCCCCOC(=O)CC1c2ccccc2NC(=S)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O4S/c1-2-3-12-27-19(24)13-18-16-6-4-5-7-17(16)21-20(28)22(18)14-8-10-15(11-9-14)23(25)26/h4-11,18H,2-3,12-13H2,1H3,(H,21,28)
InChIKeyNLHXVEPLKOABFB-UHFFFAOYSA-N
XLogP4.59
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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
Ethyl 2-(2-oxo-3-phenyl-1,4-dihydroquinazolin-4-yl)acetate
CID 10968918
Tert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
CID 11069005
Tert-butyl 2-(2-oxo-3-phenyl-1,4-dihydroquinazolin-4-yl)acetate
CID 15880523
Ethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
CID 134915248
Ethyl 2-(3-cyclohexyl-2-oxo-1,4-dihydroquinazolin-4-yl)acetate
CID 134915410
methyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
CID 139191898
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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(4-nitrophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The IUPAC name of butyl 2-[3-(4-nitrophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate (CID 139225000) is butyl 2-[3-(4-nitrophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate.
What is the SMILES notation for butyl 2-[3-(4-nitrophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The canonical SMILES for butyl 2-[3-(4-nitrophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate is CCCCOC(=O)CC1c2ccccc2NC(=S)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of butyl 2-[3-(4-nitrophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The InChIKey is NLHXVEPLKOABFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-2-3-12-27-19(24)13-18-16-6-4-5-7-17(16)21-20(28)22(18)14-8-10-15(11-9-14)23(25)26/h4-11,18H,2-3,12-13H2,1H3,(H,21,28).
What are the key properties of butyl 2-[3-(4-nitrophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
butyl 2-[3-(4-nitrophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate has a molecular weight of 399.47 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(4-nitrophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate is sourced from PubChem (CID 139225000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).