ethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C17H18ClN3O2S — CID 91654972

IUPACethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1CCc2nc(CSc3ccc(Cl)cc3)ncc2C1
InChIInChI=1S/C17H18ClN3O2S/c1-2-23-17(22)21-8-7-15-12(10-21)9-19-16(20-15)11-24-14-5-3-13(18)4-6-14/h3-6,9H,2,7-8,10-11H2,1H3
InChIKeyWOPXZDVCKYBZRY-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.94
Rot. Bonds4

About ethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

ethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 91654972) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID91654972
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Nameethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1CCc2nc(CSc3ccc(Cl)cc3)ncc2C1
InChIInChI=1S/C17H18ClN3O2S/c1-2-23-17(22)21-8-7-15-12(10-21)9-19-16(20-15)11-24-14-5-3-13(18)4-6-14/h3-6,9H,2,7-8,10-11H2,1H3
InChIKeyWOPXZDVCKYBZRY-UHFFFAOYSA-N
XLogP3.94
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate 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 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 91654972) is ethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CCOC(=O)N1CCc2nc(CSc3ccc(Cl)cc3)ncc2C1.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is WOPXZDVCKYBZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-2-23-17(22)21-8-7-15-12(10-21)9-19-16(20-15)11-24-14-5-3-13(18)4-6-14/h3-6,9H,2,7-8,10-11H2,1H3.
What are the key properties of ethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 363.87 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 91654972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).