[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate

C19H17Cl3N2O4S — CID 55377693

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1C
InChIInChI=1S/C19H17Cl3N2O4S/c1-8-9(2)29-18(24-17(26)10-3-4-10)16(8)19(27)28-7-15(25)23-14-6-12(21)11(20)5-13(14)22/h5-6,10H,3-4,7H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyCOUBFDGAZIMNKQ-UHFFFAOYSA-N
MW475.78 g/mol
LogP5.47
Rot. Bonds6

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 55377693) has the molecular formula C19H17Cl3N2O4S and a molecular weight of 475.78 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID55377693
Molecular FormulaC19H17Cl3N2O4S
Molecular Weight475.78 g/mol
Exact Mass474.00
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1C
InChIInChI=1S/C19H17Cl3N2O4S/c1-8-9(2)29-18(24-17(26)10-3-4-10)16(8)19(27)28-7-15(25)23-14-6-12(21)11(20)5-13(14)22/h5-6,10H,3-4,7H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyCOUBFDGAZIMNKQ-UHFFFAOYSA-N
XLogP5.47
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.78
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 36684223
[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 36684369
[2-(2-chloroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2339854
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 17423220
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 9490875
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 36684268
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 32750569
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634724
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 27541612
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4854437
ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3883472

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (CID 55377693) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)C2CC2)c(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is COUBFDGAZIMNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2O4S/c1-8-9(2)29-18(24-17(26)10-3-4-10)16(8)19(27)28-7-15(25)23-14-6-12(21)11(20)5-13(14)22/h5-6,10H,3-4,7H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 475.78 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 55377693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).