methyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate

C18H20ClN3O4S — CID 174223391

IUPACmethyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCCSc1nc(=O)n(CC2CC2C(=O)OC)c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O4S/c1-3-27-17-20-16(24)21(10-12-8-14(12)15(23)26-2)18(25)22(17)9-11-4-6-13(19)7-5-11/h4-7,12,14H,3,8-10H2,1-2H3
InChIKeyNWKNJRROFFLMJZ-UHFFFAOYSA-N
MW409.90 g/mol
LogP2.03
Rot. Bonds7

About methyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate

methyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 174223391) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is methyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate
PubChem CID174223391
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Namemethyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCCSc1nc(=O)n(CC2CC2C(=O)OC)c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O4S/c1-3-27-17-20-16(24)21(10-12-8-14(12)15(23)26-2)18(25)22(17)9-11-4-6-13(19)7-5-11/h4-7,12,14H,3,8-10H2,1-2H3
InChIKeyNWKNJRROFFLMJZ-UHFFFAOYSA-N
XLogP2.03
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate
CID 166150437
1-[(4-chlorophenyl)methyl]-6-ethylsulfanyl-3-[(2-oxo-1H-pyridin-3-yl)methyl]-1,3,5-triazine-2,4-dione
CID 86689104
cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 167230025
cis-(1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 167230023
cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
CID 1239910
methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 43814545
1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione
CID 90441039
trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate
CID 142841378
1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[(2R)-2-(hydroxymethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-dione
CID 167230027
(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 58578794
methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate
CID 138664333
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate (CID 174223391) is methyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate is CCSc1nc(=O)n(CC2CC2C(=O)OC)c(=O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate?
The InChIKey is NWKNJRROFFLMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-3-27-17-20-16(24)21(10-12-8-14(12)15(23)26-2)18(25)22(17)9-11-4-6-13(19)7-5-11/h4-7,12,14H,3,8-10H2,1-2H3.
What are the key properties of methyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate?
methyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 409.90 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 174223391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).