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

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Related Compounds

ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 57389490
tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 126618836
2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 154834070
ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate
CID 11718335
ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate
CID 66143950
tert-butyl 2-[[2-methoxyethyl(methyl)amino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 20825942
2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 175236348
2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one
CID 56741223
ethyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 23394084
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 26776895
ethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16833059
1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine
CID 66144008

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).