[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C18H16Cl2N2O5S — CID 2462889

IUPAC[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N2O5S/c1-2-26-18(25)14-11(9-3-4-9)8-28-16(14)22-13(23)7-27-17(24)10-5-12(19)15(20)21-6-10/h5-6,8-9H,2-4,7H2,1H3,(H,22,23)
InChIKeyKDXSFQLOYUCHGR-UHFFFAOYSA-N
MW443.31 g/mol
LogP4.30
Rot. Bonds7

About [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2462889) has the molecular formula C18H16Cl2N2O5S and a molecular weight of 443.31 g/mol. Its IUPAC name is [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2462889
Molecular FormulaC18H16Cl2N2O5S
Molecular Weight443.31 g/mol
Exact Mass442.02
IUPAC Name[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N2O5S/c1-2-26-18(25)14-11(9-3-4-9)8-28-16(14)22-13(23)7-27-17(24)10-5-12(19)15(20)21-6-10/h5-6,8-9H,2-4,7H2,1H3,(H,22,23)
InChIKeyKDXSFQLOYUCHGR-UHFFFAOYSA-N
XLogP4.30
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate with MolForge

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Related Compounds

{[(Thiophen-2-yl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2417558
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2527198
1-{[3-(Ethoxycarbonyl)-5-phenylthiophen-2-yl]carbamoyl}ethyl 2-chloropyridine-3-carboxylate
CID 4026000
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017486
[2-[[5-(Dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 24978851
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 2365381
Ethyl 2-{[(2-chloro-3-pyridinyl)carbonyl]amino}-5-[(dimethylamino)carbonyl]-4-methyl-3-thiophenecarboxylate
CID 1009217
{[(Thiophen-2-yl)methyl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 2365509
[2-[(3-Methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2636053
[2-[(4-Cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 2125090
{[5-(Dimethylcarbamoyl)-3-(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2645518
{[3-(Ethoxycarbonyl)-4,5-dimethylthiophen-2-yl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2680704

Frequently Asked Questions

What is the IUPAC name of [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 2462889) is [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is KDXSFQLOYUCHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O5S/c1-2-26-18(25)14-11(9-3-4-9)8-28-16(14)22-13(23)7-27-17(24)10-5-12(19)15(20)21-6-10/h5-6,8-9H,2-4,7H2,1H3,(H,22,23).
What are the key properties of [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 443.31 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2462889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).