methyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate

C18H18N2O2S — CID 15514924

IUPACmethyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2NC(=S)N1c1ccc(C)cc1
InChIInChI=1S/C18H18N2O2S/c1-12-7-9-13(10-8-12)20-16(11-17(21)22-2)14-5-3-4-6-15(14)19-18(20)23/h3-10,16H,11H2,1-2H3,(H,19,23)
InChIKeyQSYQUKRDUKFSGT-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.82
Rot. Bonds3

About methyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate

methyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate (PubChem CID 15514924) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
PubChem CID15514924
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Namemethyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2NC(=S)N1c1ccc(C)cc1
InChIInChI=1S/C18H18N2O2S/c1-12-7-9-13(10-8-12)20-16(11-17(21)22-2)14-5-3-4-6-15(14)19-18(20)23/h3-10,16H,11H2,1-2H3,(H,19,23)
InChIKeyQSYQUKRDUKFSGT-UHFFFAOYSA-N
XLogP3.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.82
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 (4-{[(3-methyl-1-piperidinyl)carbothioyl]amino}phenyl)acetate
CID 4310210
Methyl (4-{[(2-methylpiperidin-1-yl)carbonothioyl]amino}phenyl)acetate
CID 2960213
Methyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 2197424
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate (CID 15514924) is methyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate is COC(=O)CC1c2ccccc2NC(=S)N1c1ccc(C)cc1.
What is the InChIKey of methyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The InChIKey is QSYQUKRDUKFSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-12-7-9-13(10-8-12)20-16(11-17(21)22-2)14-5-3-4-6-15(14)19-18(20)23/h3-10,16H,11H2,1-2H3,(H,19,23).
What are the key properties of methyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
methyl 2-[3-(4-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate has a molecular weight of 326.42 g/mol, XLogP of 3.82, 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-methylphenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate is sourced from PubChem (CID 15514924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).