2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid

C19H16Cl2N2O3S — CID 19744039

IUPAC2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid
SMILESCCc1cccc2c1c(=S)n(CC(=O)O)c(=O)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N2O3S/c1-2-11-4-3-5-15-17(11)18(27)23(10-16(24)25)19(26)22(15)9-12-6-7-13(20)8-14(12)21/h3-8H,2,9-10H2,1H3,(H,24,25)
InChIKeyYZJPAWPMBPUCDY-UHFFFAOYSA-N
MW423.32 g/mol
LogP4.53
Rot. Bonds5

About 2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid

2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid (PubChem CID 19744039) has the molecular formula C19H16Cl2N2O3S and a molecular weight of 423.32 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid
PubChem CID19744039
Molecular FormulaC19H16Cl2N2O3S
Molecular Weight423.32 g/mol
Exact Mass422.03
IUPAC Name2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid
SMILESCCc1cccc2c1c(=S)n(CC(=O)O)c(=O)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N2O3S/c1-2-11-4-3-5-15-17(11)18(27)23(10-16(24)25)19(26)22(15)9-12-6-7-13(20)8-14(12)21/h3-8H,2,9-10H2,1H3,(H,24,25)
InChIKeyYZJPAWPMBPUCDY-UHFFFAOYSA-N
XLogP4.53
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetate
CID 19838821
3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid
CID 22387851
2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid
CID 14458984
2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid
CID 67759283
3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one
CID 137083608
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate
CID 10366008
1-[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]ethanone
CID 21380859
4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 50982347
2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 154581966
N-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]propanamide
CID 1293138
1-[(2,4-dichlorophenyl)methyl]-3-ethylindazole-6-carboxylic acid
CID 22387827
1-[(2,4-dichlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-6-carboxylic acid
CID 22387929

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid (CID 19744039) is 2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid is CCc1cccc2c1c(=S)n(CC(=O)O)c(=O)n2Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid?
The InChIKey is YZJPAWPMBPUCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3S/c1-2-11-4-3-5-15-17(11)18(27)23(10-16(24)25)19(26)22(15)9-12-6-7-13(20)8-14(12)21/h3-8H,2,9-10H2,1H3,(H,24,25).
What are the key properties of 2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid?
2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid has a molecular weight of 423.32 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dichlorophenyl)methyl]-5-ethyl-2-oxo-4-sulfanylidenequinazolin-3-yl]acetic acid is sourced from PubChem (CID 19744039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).