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

C18H16Cl2N2O5S — CID 2098319

IUPAC[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc2c1CCC2
InChIInChI=1S/C18H16Cl2N2O5S/c1-2-26-17(24)14-9-4-3-5-11(9)28-16(14)22-13(23)8-27-18(25)15-10(19)6-7-12(20)21-15/h6-7H,2-5,8H2,1H3,(H,22,23)
InChIKeyZBBMHHKXYSUQON-UHFFFAOYSA-N
MW443.31 g/mol
LogP3.91
Rot. Bonds6

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

[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2098319) has the molecular formula C18H16Cl2N2O5S and a molecular weight of 443.31 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2098319
Molecular FormulaC18H16Cl2N2O5S
Molecular Weight443.31 g/mol
Exact Mass442.02
IUPAC Name[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc2c1CCC2
InChIInChI=1S/C18H16Cl2N2O5S/c1-2-26-17(24)14-9-4-3-5-11(9)28-16(14)22-13(23)8-27-18(25)15-10(19)6-7-12(20)21-15/h6-7H,2-5,8H2,1H3,(H,22,23)
InChIKeyZBBMHHKXYSUQON-UHFFFAOYSA-N
XLogP3.91
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 9110529
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2568416
{[5-(Dimethylcarbamoyl)-3-(ethoxycarbonyl)-4-methylthiophen-2-YL]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 24979875
{[3-(Ethoxycarbonyl)-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 16287384
{[2-(Ethoxycarbonyl)-5-(4-fluorophenyl)thiophen-3-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 4855670
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 5171082
4-(4-Chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 141266567
ethyl 2-[(2-chloroquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049936
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2083815
({3-carbamoyl-4H,5H,6H-cyclopenta[b]thiophen-2-yl}carbamoyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 2098602
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2115649
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 2117934

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 2098319) is [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc2c1CCC2.
What is the InChIKey of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is ZBBMHHKXYSUQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O5S/c1-2-26-17(24)14-9-4-3-5-11(9)28-16(14)22-13(23)8-27-18(25)15-10(19)6-7-12(20)21-15/h6-7H,2-5,8H2,1H3,(H,22,23).
What are the key properties of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 443.31 g/mol, XLogP of 3.91, 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] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2098319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).