ethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate

C16H19ClN2O4S — CID 166465162

IUPACethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc2ncn(CCOC)c(=O)c2c1Cl
InChIInChI=1S/C16H19ClN2O4S/c1-3-23-13(20)6-9-24-12-5-4-11-14(15(12)17)16(21)19(10-18-11)7-8-22-2/h4-5,10H,3,6-9H2,1-2H3
InChIKeyRLEZAGYAZKVCLQ-UHFFFAOYSA-N
MW370.86 g/mol
LogP2.74
Rot. Bonds8

About ethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate

ethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate (PubChem CID 166465162) has the molecular formula C16H19ClN2O4S and a molecular weight of 370.86 g/mol. Its IUPAC name is ethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate
PubChem CID166465162
Molecular FormulaC16H19ClN2O4S
Molecular Weight370.86 g/mol
Exact Mass370.08
IUPAC Nameethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc2ncn(CCOC)c(=O)c2c1Cl
InChIInChI=1S/C16H19ClN2O4S/c1-3-23-13(20)6-9-24-12-5-4-11-14(15(12)17)16(21)19(10-18-11)7-8-22-2/h4-5,10H,3,6-9H2,1-2H3
InChIKeyRLEZAGYAZKVCLQ-UHFFFAOYSA-N
XLogP2.74
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate (CID 166465162) is ethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate is CCOC(=O)CCSc1ccc2ncn(CCOC)c(=O)c2c1Cl.
What is the InChIKey of ethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate?
The InChIKey is RLEZAGYAZKVCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4S/c1-3-23-13(20)6-9-24-12-5-4-11-14(15(12)17)16(21)19(10-18-11)7-8-22-2/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of ethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate?
ethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate has a molecular weight of 370.86 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate is sourced from PubChem (CID 166465162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).