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

C18H17ClN2O5S — CID 2694722

IUPAC[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc2c1CCC2
InChIInChI=1S/C18H17ClN2O5S/c1-2-25-18(24)15-11-4-3-5-12(11)27-16(15)21-14(22)9-26-17(23)10-6-7-13(19)20-8-10/h6-8H,2-5,9H2,1H3,(H,21,22)
InChIKeyWCUXPBOLEHQFAZ-UHFFFAOYSA-N
MW408.86 g/mol
LogP3.26
Rot. Bonds6

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

[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2694722) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2694722
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc2c1CCC2
InChIInChI=1S/C18H17ClN2O5S/c1-2-25-18(24)15-11-4-3-5-12(11)27-16(15)21-14(22)9-26-17(23)10-6-7-13(19)20-8-10/h6-8H,2-5,9H2,1H3,(H,21,22)
InChIKeyWCUXPBOLEHQFAZ-UHFFFAOYSA-N
XLogP3.26
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-[[2-(4-iodobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5198257
ethyl 2-[[2-(4-methylsulfonylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2670520
ethyl 2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3986975
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3891408
ethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1107603
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463
ethyl 2-[[2-(2-aminobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595667
ethyl 2-[[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2531883
ethyl 2-[[2-[3-[(4-chlorobenzoyl)amino]propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 30664745
ethyl 2-[[2-(2-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2511287
ethyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7775841

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2694722) is [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc2c1CCC2.
What is the InChIKey of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is WCUXPBOLEHQFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c1-2-25-18(24)15-11-4-3-5-12(11)27-16(15)21-14(22)9-26-17(23)10-6-7-13(19)20-8-10/h6-8H,2-5,9H2,1H3,(H,21,22).
What are the key properties of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 408.86 g/mol, XLogP of 3.26, 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] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2694722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).