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

C34H32N4O4S2 — CID 139191898

IUPACmethyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1c2ccccc2NC(=S)N1c1ccccc1.COC(=O)C[C@@H]1c2ccccc2NC(=S)N1c1ccccc1
InChIInChI=1S/2C17H16N2O2S/c2*1-21-16(20)11-15-13-9-5-6-10-14(13)18-17(22)19(15)12-7-3-2-4-8-12/h2*2-10,15H,11H2,1H3,(H,18,22)/t2*15-/m11/s1
InChIKeyZKUCWNKCMYJUJU-PZYGRECOSA-N
MW624.79 g/mol
LogP7.02
Rot. Bonds6

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

methyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate (PubChem CID 139191898) has the molecular formula C34H32N4O4S2 and a molecular weight of 624.79 g/mol. Its IUPAC name is methyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
PubChem CID139191898
Molecular FormulaC34H32N4O4S2
Molecular Weight624.79 g/mol
Exact Mass624.19
IUPAC Namemethyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1c2ccccc2NC(=S)N1c1ccccc1.COC(=O)C[C@@H]1c2ccccc2NC(=S)N1c1ccccc1
InChIInChI=1S/2C17H16N2O2S/c2*1-21-16(20)11-15-13-9-5-6-10-14(13)18-17(22)19(15)12-7-3-2-4-8-12/h2*2-10,15H,11H2,1H3,(H,18,22)/t2*15-/m11/s1
InChIKeyZKUCWNKCMYJUJU-PZYGRECOSA-N
XLogP7.02
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate with MolForge

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Related Compounds

86DF8H8Uwt
CID 135462545
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
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
Methyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate
CID 162579919
Ethyl 2-(2-oxo-3-phenyl-1,4-dihydroquinazolin-4-yl)acetate
CID 10968918
methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate
CID 15831699
Butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
CID 139224996
Butyl 2-[3-(4-nitrophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
CID 139225000
Butyl 2-(3-cyclohexyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
CID 139225001
Tert-butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
CID 139225002

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate (CID 139191898) is methyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate is COC(=O)C[C@@H]1c2ccccc2NC(=S)N1c1ccccc1.COC(=O)C[C@@H]1c2ccccc2NC(=S)N1c1ccccc1.
What is the InChIKey of methyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
The InChIKey is ZKUCWNKCMYJUJU-PZYGRECOSA-N. The full InChI is InChI=1S/2C17H16N2O2S/c2*1-21-16(20)11-15-13-9-5-6-10-14(13)18-17(22)19(15)12-7-3-2-4-8-12/h2*2-10,15H,11H2,1H3,(H,18,22)/t2*15-/m11/s1.
What are the key properties of methyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate?
methyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate has a molecular weight of 624.79 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R)-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate is sourced from PubChem (CID 139191898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).