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

C20H22N2O2S — CID 139224996

IUPACbutyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
SMILESCCCCOC(=O)CC1c2ccccc2NC(=S)N1c1ccccc1
InChIInChI=1S/C20H22N2O2S/c1-2-3-13-24-19(23)14-18-16-11-7-8-12-17(16)21-20(25)22(18)15-9-5-4-6-10-15/h4-12,18H,2-3,13-14H2,1H3,(H,21,25)
InChIKeyWFLDCIXFGCCYRT-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.68
Rot. Bonds6

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

butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate (PubChem CID 139224996) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
PubChem CID139224996
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Namebutyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
SMILESCCCCOC(=O)CC1c2ccccc2NC(=S)N1c1ccccc1
InChIInChI=1S/C20H22N2O2S/c1-2-3-13-24-19(23)14-18-16-11-7-8-12-17(16)21-20(25)22(18)15-9-5-4-6-10-15/h4-12,18H,2-3,13-14H2,1H3,(H,21,25)
InChIKeyWFLDCIXFGCCYRT-UHFFFAOYSA-N
XLogP4.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

86DF8H8Uwt
CID 135462545
Ethyl 1-{[(4-anilinophenyl)amino]carbonothioyl}-3-piperidinecarboxylate
CID 2946400
Ethyl 1-[(2,4-dimethylanilino)carbothioyl]-3-piperidinecarboxylate
CID 3839820
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
4-Methoxycarbonylmethyl-2-(1-piperidinyl)-3-phenyl-3,4-dihydroquinazoline
CID 15262444
methyl 2-(2-morpholin-4-yl-3-phenyl-4H-quinazolin-4-yl)acetate
CID 44342085
Ethyl 3-methyl-1,2,3,4-tetrahydro-3-quinolinecarboxylate
CID 45496478
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

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
The IUPAC name of butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate (CID 139224996) is butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate.
What is the SMILES notation for butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
The canonical SMILES for butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate is CCCCOC(=O)CC1c2ccccc2NC(=S)N1c1ccccc1.
What is the InChIKey of butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
The InChIKey is WFLDCIXFGCCYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-2-3-13-24-19(23)14-18-16-11-7-8-12-17(16)21-20(25)22(18)15-9-5-4-6-10-15/h4-12,18H,2-3,13-14H2,1H3,(H,21,25).
What are the key properties of butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate?
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, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate is sourced from PubChem (CID 139224996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).