[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

C19H17F3N4O4S2 — CID 42975209

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1cccs1
InChIInChI=1S/C19H17F3N4O4S2/c1-2-26-17(14-4-3-9-31-14)24-25-18(26)32-11-16(28)29-10-15(27)23-12-5-7-13(8-6-12)30-19(20,21)22/h3-9H,2,10-11H2,1H3,(H,23,27)
InChIKeyJNIJCEKHVLQPRN-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.20
Rot. Bonds9

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 42975209) has the molecular formula C19H17F3N4O4S2 and a molecular weight of 486.50 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID42975209
Molecular FormulaC19H17F3N4O4S2
Molecular Weight486.50 g/mol
Exact Mass486.06
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1cccs1
InChIInChI=1S/C19H17F3N4O4S2/c1-2-26-17(14-4-3-9-31-14)24-25-18(26)32-11-16(28)29-10-15(27)23-12-5-7-13(8-6-12)30-19(20,21)22/h3-9H,2,10-11H2,1H3,(H,23,27)
InChIKeyJNIJCEKHVLQPRN-UHFFFAOYSA-N
XLogP4.20
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55468789
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 997661
[2-oxo-2-(propylamino)ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 42154097
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146550
[2-(2-acetylanilino)-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146568
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41052969
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146817
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-(4-propan-2-ylphenyl)acetamide
CID 90366649
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146493
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2448165
N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 1442388
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41094019

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 42975209) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCn1c(SCC(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1cccs1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is JNIJCEKHVLQPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S2/c1-2-26-17(14-4-3-9-31-14)24-25-18(26)32-11-16(28)29-10-15(27)23-12-5-7-13(8-6-12)30-19(20,21)22/h3-9H,2,10-11H2,1H3,(H,23,27).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 486.50 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 42975209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).