3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate

C20H19ClN2O3S — CID 30339679

IUPAC3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate
SMILESCc1nc2ccccc2c(=O)n1CCCOC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-14-22-18-6-3-2-5-17(18)20(25)23(14)11-4-12-26-19(24)13-27-16-9-7-15(21)8-10-16/h2-3,5-10H,4,11-13H2,1H3
InChIKeyZIZBYEOZERRFBO-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.08
Rot. Bonds7

About 3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate

3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate (PubChem CID 30339679) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate
PubChem CID30339679
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate
SMILESCc1nc2ccccc2c(=O)n1CCCOC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-14-22-18-6-3-2-5-17(18)20(25)23(14)11-4-12-26-19(24)13-27-16-9-7-15(21)8-10-16/h2-3,5-10H,4,11-13H2,1H3
InChIKeyZIZBYEOZERRFBO-UHFFFAOYSA-N
XLogP4.08
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-methoxyphenyl)acetate
CID 30339575
2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid
CID 59723825
2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid
CID 59723890
3-(2-ethyl-4-oxoquinazolin-3-yl)propyl propanoate
CID 59723876
3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one
CID 38778947
3-(2-methyl-4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate
CID 30339524
methyl 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]acetate
CID 21004517
2-methyl-3-[3-(methylamino)propyl]quinazolin-4-one
CID 30370658
ethyl 2-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]acetate
CID 23794369
2-(2-methyl-4-oxoquinazolin-3-yl)ethyl 3-phenylprop-2-enoate
CID 71964243
2-(4-chlorophenyl)-3-[3-(4-iodophenoxy)propyl]quinazolin-4-one
CID 3620665
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365582

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate?
The IUPAC name of 3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate (CID 30339679) is 3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate.
What is the SMILES notation for 3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate?
The canonical SMILES for 3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate is Cc1nc2ccccc2c(=O)n1CCCOC(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate?
The InChIKey is ZIZBYEOZERRFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-14-22-18-6-3-2-5-17(18)20(25)23(14)11-4-12-26-19(24)13-27-16-9-7-15(21)8-10-16/h2-3,5-10H,4,11-13H2,1H3.
What are the key properties of 3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate?
3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate has a molecular weight of 402.90 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate is sourced from PubChem (CID 30339679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).