ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate

C20H23IN4O7S2 — CID 139473266

IUPACethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)N(CCSI)c1nnc(-c2ccco2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C20H23IN4O7S2/c1-4-31-17(26)13-34(27,28)24(10-12-33-21)20-23-22-19(16-9-6-11-32-16)25(20)18-14(29-2)7-5-8-15(18)30-3/h5-9,11H,4,10,12-13H2,1-3H3
InChIKeyWXNGWYWMVNCTBL-UHFFFAOYSA-N
MW622.46 g/mol
LogP3.33
Rot. Bonds12

About ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate

ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate (PubChem CID 139473266) has the molecular formula C20H23IN4O7S2 and a molecular weight of 622.46 g/mol. Its IUPAC name is ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate
PubChem CID139473266
Molecular FormulaC20H23IN4O7S2
Molecular Weight622.46 g/mol
Exact Mass622.01
IUPAC Nameethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)N(CCSI)c1nnc(-c2ccco2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C20H23IN4O7S2/c1-4-31-17(26)13-34(27,28)24(10-12-33-21)20-23-22-19(16-9-6-11-32-16)25(20)18-14(29-2)7-5-8-15(18)30-3/h5-9,11H,4,10,12-13H2,1-3H3
InChIKeyWXNGWYWMVNCTBL-UHFFFAOYSA-N
XLogP3.33
TPSA125.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-amino-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)propane-2-sulfonamide
CID 153429926
1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide
CID 153430020
(E)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-N-(2-trimethylsilylethyl)but-2-ene-2-sulfonamide;(Z)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-N-(2-trimethylsilylethyl)but-2-ene-2-sulfonamide
CID 158418040
ethyl (2S)-3-(3-bromo-5-chloro-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-trimethylsilylethyl)sulfamoyl]propanoate
CID 142359162
2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite
CID 142359174
(E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide
CID 142359403
N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide
CID 139473244
2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide
CID 151441995
ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate
CID 142359232
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile
CID 158163207
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide
CID 42734456
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide
CID 134542465

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate?
The IUPAC name of ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate (CID 139473266) is ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)N(CCSI)c1nnc(-c2ccco2)n1-c1c(OC)cccc1OC.
What is the InChIKey of ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate?
The InChIKey is WXNGWYWMVNCTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN4O7S2/c1-4-31-17(26)13-34(27,28)24(10-12-33-21)20-23-22-19(16-9-6-11-32-16)25(20)18-14(29-2)7-5-8-15(18)30-3/h5-9,11H,4,10,12-13H2,1-3H3.
What are the key properties of ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate?
ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate has a molecular weight of 622.46 g/mol, XLogP of 3.33, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)sulfamoyl]acetate is sourced from PubChem (CID 139473266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).