[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C18H15Cl3N2O5S — CID 2083815

IUPAC[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc2c1CCC2
InChIInChI=1S/C18H15Cl3N2O5S/c1-2-27-17(25)12-8-4-3-5-10(8)29-16(12)23-11(24)7-28-18(26)15-14(21)13(20)9(19)6-22-15/h6H,2-5,7H2,1H3,(H,23,24)
InChIKeyFQUWJIXVDCMGFX-UHFFFAOYSA-N
MW477.75 g/mol
LogP4.56
Rot. Bonds6

About [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2083815) has the molecular formula C18H15Cl3N2O5S and a molecular weight of 477.75 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2083815
Molecular FormulaC18H15Cl3N2O5S
Molecular Weight477.75 g/mol
Exact Mass475.98
IUPAC Name[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc2c1CCC2
InChIInChI=1S/C18H15Cl3N2O5S/c1-2-27-17(25)12-8-4-3-5-10(8)29-16(12)23-11(24)7-28-18(26)15-14(21)13(20)9(19)6-22-15/h6H,2-5,7H2,1H3,(H,23,24)
InChIKeyFQUWJIXVDCMGFX-UHFFFAOYSA-N
XLogP4.56
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.75
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

{[4-Cyclopropyl-3-(ethoxycarbonyl)thiophen-2-yl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 2462889
[2-[[5-(Dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 24978851
{[3-(ethoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2098319
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2568416
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 3,4,5-trichloropyridine-2-carboxylate
CID 16277128
({3-carbamoyl-4H,5H,6H-cyclopenta[b]thiophen-2-yl}carbamoyl)methyl 5,6-dichloropyridine-3-carboxylate
CID 2078387
({3-carbamoyl-4H,5H,6H-cyclopenta[b]thiophen-2-yl}carbamoyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 2098602
[2-[[4-(2-Chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2358548
Diethyl 3-methyl-5-[[2-(3,4,5-trichloropyridine-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 2372537
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2403056
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2403058
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2419544

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2083815) is [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc2c1CCC2.
What is the InChIKey of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is FQUWJIXVDCMGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2O5S/c1-2-27-17(25)12-8-4-3-5-10(8)29-16(12)23-11(24)7-28-18(26)15-14(21)13(20)9(19)6-22-15/h6H,2-5,7H2,1H3,(H,23,24).
What are the key properties of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 477.75 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2083815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).