methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate

C18H17FN2O2S — CID 139225006

IUPACmethyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate
SMILESCOC(=O)C(C)C1c2ccccc2NC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O2S/c1-11(17(22)23-2)16-14-5-3-4-6-15(14)20-18(24)21(16)13-9-7-12(19)8-10-13/h3-11,16H,1-2H3,(H,20,24)
InChIKeyORBXTMWQOWSHTC-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.89
Rot. Bonds3

About methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate

methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate (PubChem CID 139225006) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate
PubChem CID139225006
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Namemethyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate
SMILESCOC(=O)C(C)C1c2ccccc2NC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O2S/c1-11(17(22)23-2)16-14-5-3-4-6-15(14)20-18(24)21(16)13-9-7-12(19)8-10-13/h3-11,16H,1-2H3,(H,20,24)
InChIKeyORBXTMWQOWSHTC-UHFFFAOYSA-N
XLogP3.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.89
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-[4-({[4-benzylpiperidyl]thioxomethyl}amino)phenyl]acetate
CID 1298704
86DF8H8Uwt
CID 135462545
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
Butyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
CID 139224999
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 3-benzyl-1-({[2-(trifluoromethyl)phenyl]amino}carbonyl)-3-piperidinecarboxylate
CID 45233521
3-[(3R*,4S*)-1-[(biphenyl-2-ylamino)carbonyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 72857032
Methyl 2-[3-(4-fluorophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
CID 15831703
methyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate
CID 59274651
methyl 2-[(2S,4R)-2-[4-(fluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate
CID 70903488

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate?
The IUPAC name of methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate (CID 139225006) is methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate.
What is the SMILES notation for methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate?
The canonical SMILES for methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate is COC(=O)C(C)C1c2ccccc2NC(=S)N1c1ccc(F)cc1.
What is the InChIKey of methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate?
The InChIKey is ORBXTMWQOWSHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c1-11(17(22)23-2)16-14-5-3-4-6-15(14)20-18(24)21(16)13-9-7-12(19)8-10-13/h3-11,16H,1-2H3,(H,20,24).
What are the key properties of methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate?
methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate has a molecular weight of 344.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]propanoate is sourced from PubChem (CID 139225006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).