ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate

C25H29N3O4S — CID 23996830

IUPACethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2cc(C(=O)N(CC)CC)ccc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C25H29N3O4S/c1-4-27(5-2)23(30)19-12-13-20-21(16-19)26-25(33-17-22(29)32-6-3)28(24(20)31)15-14-18-10-8-7-9-11-18/h7-13,16H,4-6,14-15,17H2,1-3H3
InChIKeyHAJMFUOWHPACKE-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.78
Rot. Bonds10

About ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate

ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate (PubChem CID 23996830) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate
PubChem CID23996830
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Nameethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2cc(C(=O)N(CC)CC)ccc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C25H29N3O4S/c1-4-27(5-2)23(30)19-12-13-20-21(16-19)26-25(33-17-22(29)32-6-3)28(24(20)31)15-14-18-10-8-7-9-11-18/h7-13,16H,4-6,14-15,17H2,1-3H3
InChIKeyHAJMFUOWHPACKE-UHFFFAOYSA-N
XLogP3.78
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate with MolForge

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Related Compounds

N,N-diethyl-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 1155414
methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4596003
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 22333578
methyl 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 55312351
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-(2-phenylethyl)-N-propylquinazoline-7-carboxamide
CID 46284183
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 22333569
methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 2575199
ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate
CID 5322471
methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 112778275
ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2618905
ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate
CID 23939902

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate (CID 23996830) is ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc2cc(C(=O)N(CC)CC)ccc2c(=O)n1CCc1ccccc1.
What is the InChIKey of ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate?
The InChIKey is HAJMFUOWHPACKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-4-27(5-2)23(30)19-12-13-20-21(16-19)26-25(33-17-22(29)32-6-3)28(24(20)31)15-14-18-10-8-7-9-11-18/h7-13,16H,4-6,14-15,17H2,1-3H3.
What are the key properties of ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate?
ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate has a molecular weight of 467.59 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 23996830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).