methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

C17H12Cl2N2O3S — CID 4641991

IUPACmethyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=S)[nH]c2c1
InChIInChI=1S/C17H12Cl2N2O3S/c1-24-16(23)10-3-4-11-14(7-10)20-17(25)21(15(11)22)8-9-2-5-12(18)13(19)6-9/h2-7H,8H2,1H3,(H,20,25)
InChIKeyYWFFFPHAJNZUBM-UHFFFAOYSA-N
MW395.27 g/mol
LogP4.20
Rot. Bonds3

About methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 4641991) has the molecular formula C17H12Cl2N2O3S and a molecular weight of 395.27 g/mol. Its IUPAC name is methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID4641991
Molecular FormulaC17H12Cl2N2O3S
Molecular Weight395.27 g/mol
Exact Mass393.99
IUPAC Namemethyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=S)[nH]c2c1
InChIInChI=1S/C17H12Cl2N2O3S/c1-24-16(23)10-3-4-11-14(7-10)20-17(25)21(15(11)22)8-9-2-5-12(18)13(19)6-9/h2-7H,8H2,1H3,(H,20,25)
InChIKeyYWFFFPHAJNZUBM-UHFFFAOYSA-N
XLogP4.20
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27440502
2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
CID 27440469
methyl 4-oxo-3-[[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27371288
3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 3606275
methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42586032
methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 166180675
methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 6616146
3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 56771636
methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585654
methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585656
3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4597377
N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 1309766

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 4641991) is methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=S)[nH]c2c1.
What is the InChIKey of methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is YWFFFPHAJNZUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O3S/c1-24-16(23)10-3-4-11-14(7-10)20-17(25)21(15(11)22)8-9-2-5-12(18)13(19)6-9/h2-7H,8H2,1H3,(H,20,25).
What are the key properties of methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 395.27 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 4641991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).