ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate

C18H20N2O3S — CID 135505106

IUPACethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1nc2c(c(=O)[nH]1)CCCC2)c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-2-23-17(22)15(12-8-4-3-5-9-12)24-18-19-14-11-7-6-10-13(14)16(21)20-18/h3-5,8-9,15H,2,6-7,10-11H2,1H3,(H,19,20,21)
InChIKeyCKZFVYMWGGZIBO-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.05
Rot. Bonds5

About ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate

ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate (PubChem CID 135505106) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate
PubChem CID135505106
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Nameethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1nc2c(c(=O)[nH]1)CCCC2)c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-2-23-17(22)15(12-8-4-3-5-9-12)24-18-19-14-11-7-6-10-13(14)16(21)20-18/h3-5,8-9,15H,2,6-7,10-11H2,1H3,(H,19,20,21)
InChIKeyCKZFVYMWGGZIBO-UHFFFAOYSA-N
XLogP3.05
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate with MolForge

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Related Compounds

ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate
CID 136684143
ethyl (2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetate
CID 40854555
propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate
CID 136685393
ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 720627
ethyl 2-[(5-cyclohexyl-5-methyl-4-oxo-3,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]-2-phenylacetate
CID 135454588
2-(2-hydroxypropylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 142062375
(2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135888751
(2S)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135888752
2-(2-phenoxyethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617877
N-(4-ethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135546859
2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide
CID 135747736
2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617884

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate?
The IUPAC name of ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate (CID 135505106) is ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate is CCOC(=O)C(Sc1nc2c(c(=O)[nH]1)CCCC2)c1ccccc1.
What is the InChIKey of ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate?
The InChIKey is CKZFVYMWGGZIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-23-17(22)15(12-8-4-3-5-9-12)24-18-19-14-11-7-6-10-13(14)16(21)20-18/h3-5,8-9,15H,2,6-7,10-11H2,1H3,(H,19,20,21).
What are the key properties of ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate?
ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate has a molecular weight of 344.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate is sourced from PubChem (CID 135505106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).