ethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate

C16H20N2O3S — CID 856662

IUPACethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C
InChIInChI=1S/C16H20N2O3S/c1-4-21-14(19)10-22-16-17-13-8-6-5-7-12(13)15(20)18(16)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyAFYCZTDIBIRGSL-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.71
Rot. Bonds6

About ethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate

ethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate (PubChem CID 856662) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate
PubChem CID856662
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nameethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C
InChIInChI=1S/C16H20N2O3S/c1-4-21-14(19)10-22-16-17-13-8-6-5-7-12(13)15(20)18(16)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyAFYCZTDIBIRGSL-UHFFFAOYSA-N
XLogP2.71
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Proquinazid
CID 11057771
2-Propoxy-3-propyl-4(3H)-quinazolinone
CID 11770728
2-((2-piperidin-1-ylethyl)thio)quinazolin-4(3H)-one
CID 135520446
Methyl (4-oxoquinazolin-3(4H)-yl)acetate
CID 729512
(4-Hydroxy-quinazolin-2-ylsulfanyl)-acetic acid
CID 135409719
Ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2959700
N-cyclohexyl-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135408823
3-Cyclohexyl-2-methylsulfanylquinazolin-4-one
CID 866369
2-(3-Isopropoxy-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N,N-dimethyl-acetamide
CID 947562
3-(2,2-Dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one
CID 3143123
3-Methyl-2-[(2-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020007
3-Methyl-2-[(3-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020009

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate (CID 856662) is ethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C.
What is the InChIKey of ethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The InChIKey is AFYCZTDIBIRGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-21-14(19)10-22-16-17-13-8-6-5-7-12(13)15(20)18(16)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
ethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate has a molecular weight of 320.41 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 856662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).