ethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate

C28H24ClN3O8S2 — CID 118064608

IUPACethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OC)c(OC)c2)c(=O)n(Cc2cccc(Cl)c2SSc2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C28H24ClN3O8S2/c1-4-40-27(34)19-16-30(18-12-13-22(38-2)23(14-18)39-3)28(35)31(26(19)33)15-17-8-7-9-20(29)25(17)42-41-24-11-6-5-10-21(24)32(36)37/h5-14,16H,4,15H2,1-3H3
InChIKeyMTZCJCPJYDOENS-UHFFFAOYSA-N
MW630.10 g/mol
LogP5.60
Rot. Bonds11

About ethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate

ethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 118064608) has the molecular formula C28H24ClN3O8S2 and a molecular weight of 630.10 g/mol. Its IUPAC name is ethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate
PubChem CID118064608
Molecular FormulaC28H24ClN3O8S2
Molecular Weight630.10 g/mol
Exact Mass629.07
IUPAC Nameethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OC)c(OC)c2)c(=O)n(Cc2cccc(Cl)c2SSc2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C28H24ClN3O8S2/c1-4-40-27(34)19-16-30(18-12-13-22(38-2)23(14-18)39-3)28(35)31(26(19)33)15-17-8-7-9-20(29)25(17)42-41-24-11-6-5-10-21(24)32(36)37/h5-14,16H,4,15H2,1-3H3
InChIKeyMTZCJCPJYDOENS-UHFFFAOYSA-N
XLogP5.60
TPSA131.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.10
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 118092015
3-[[3-(difluoromethyl)-2-methylphenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 118064744
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 90023237
diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate
CID 20559303
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate
CID 150903847
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 2153715
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 90022602
ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate
CID 118064884
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate
CID 56618142

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate (CID 118064608) is ethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc(OC)c(OC)c2)c(=O)n(Cc2cccc(Cl)c2SSc2ccccc2[N+](=O)[O-])c1=O.
What is the InChIKey of ethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate?
The InChIKey is MTZCJCPJYDOENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O8S2/c1-4-40-27(34)19-16-30(18-12-13-22(38-2)23(14-18)39-3)28(35)31(26(19)33)15-17-8-7-9-20(29)25(17)42-41-24-11-6-5-10-21(24)32(36)37/h5-14,16H,4,15H2,1-3H3.
What are the key properties of ethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate?
ethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 630.10 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-chloro-2-[(2-nitrophenyl)disulfanyl]phenyl]methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 118064608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).