ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate

C21H22N2O4S — CID 9360454

IUPACethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate
SMILESCCOC(=O)[C@@H](Sc1nc2ccccc2c(=O)n1CCOC)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-3-27-20(25)18(15-9-5-4-6-10-15)28-21-22-17-12-8-7-11-16(17)19(24)23(21)13-14-26-2/h4-12,18H,3,13-14H2,1-2H3/t18-/m0/s1
InChIKeyNSRBCTUHOHMROF-SFHVURJKSA-N
MW398.48 g/mol
LogP3.44
Rot. Bonds8

About ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate

ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate (PubChem CID 9360454) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate
PubChem CID9360454
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate
SMILESCCOC(=O)[C@@H](Sc1nc2ccccc2c(=O)n1CCOC)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-3-27-20(25)18(15-9-5-4-6-10-15)28-21-22-17-12-8-7-11-16(17)19(24)23(21)13-14-26-2/h4-12,18H,3,13-14H2,1-2H3/t18-/m0/s1
InChIKeyNSRBCTUHOHMROF-SFHVURJKSA-N
XLogP3.44
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)-2-phenylacetamide
CID 40940383
ethyl 2-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetate
CID 177056525
ethyl 2-(N-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)acetate
CID 3173058
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 7856953
ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate
CID 13457848
2-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7979141
2-[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360363
2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7979144
(2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide
CID 9329945
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360498
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856965
2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one
CID 16538776

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate (CID 9360454) is ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate is CCOC(=O)[C@@H](Sc1nc2ccccc2c(=O)n1CCOC)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate?
The InChIKey is NSRBCTUHOHMROF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-27-20(25)18(15-9-5-4-6-10-15)28-21-22-17-12-8-7-11-16(17)19(24)23(21)13-14-26-2/h4-12,18H,3,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate?
ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate has a molecular weight of 398.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate is sourced from PubChem (CID 9360454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).