ethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate

C22H22N2O5S — CID 4114838

IUPACethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1OC
InChIInChI=1S/C22H22N2O5S/c1-3-29-20(26)12-16(25)14-30-22-23-18-10-6-5-9-17(18)21(27)24(22)13-15-8-4-7-11-19(15)28-2/h4-11H,3,12-14H2,1-2H3
InChIKeyZUVMRJQYHBWJRU-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.07
Rot. Bonds9

About ethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate

ethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate (PubChem CID 4114838) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate
PubChem CID4114838
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Nameethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1OC
InChIInChI=1S/C22H22N2O5S/c1-3-29-20(26)12-16(25)14-30-22-23-18-10-6-5-9-17(18)21(27)24(22)13-15-8-4-7-11-19(15)28-2/h4-11H,3,12-14H2,1-2H3
InChIKeyZUVMRJQYHBWJRU-UHFFFAOYSA-N
XLogP3.07
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4200728
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-[(2-methoxyphenyl)methyl]quinazolin-4-one
CID 4200726
ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2618905
methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
CID 9066377
2-methoxy-N-[2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]benzamide
CID 9329757
2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 46921718
N-(2-ethoxyphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329894
ethyl 2-(N-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)acetate
CID 3173058
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 16510383
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779
2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 46370309
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 55366480

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate (CID 4114838) is ethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1OC.
What is the InChIKey of ethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate?
The InChIKey is ZUVMRJQYHBWJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-3-29-20(26)12-16(25)14-30-22-23-18-10-6-5-9-17(18)21(27)24(22)13-15-8-4-7-11-19(15)28-2/h4-11H,3,12-14H2,1-2H3.
What are the key properties of ethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate?
ethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate has a molecular weight of 426.49 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 4114838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).