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

C22H24N2O5S — CID 1071945

IUPACethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H24N2O5S/c1-4-29-20(25)14-30-22-23-17-8-6-5-7-16(17)21(26)24(22)12-11-15-9-10-18(27-2)19(13-15)28-3/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyCLBGTCOOBGIMOH-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.31
Rot. Bonds9

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

ethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetate (PubChem CID 1071945) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetate
PubChem CID1071945
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Nameethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H24N2O5S/c1-4-29-20(25)14-30-22-23-17-8-6-5-7-16(17)21(26)24(22)12-11-15-9-10-18(27-2)19(13-15)28-3/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyCLBGTCOOBGIMOH-UHFFFAOYSA-N
XLogP3.31
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetate (CID 1071945) is ethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetate?
The InChIKey is CLBGTCOOBGIMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-4-29-20(25)14-30-22-23-17-8-6-5-7-16(17)21(26)24(22)12-11-15-9-10-18(27-2)19(13-15)28-3/h5-10,13H,4,11-12,14H2,1-3H3.
What are the key properties of ethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetate?
ethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetate has a molecular weight of 428.51 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 1071945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).