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

C17H16Cl2N2O5S — CID 3385701

IUPAC[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc(C)c1C
InChIInChI=1S/C17H16Cl2N2O5S/c1-4-25-16(23)13-8(2)9(3)27-15(13)21-12(22)7-26-17(24)14-10(18)5-6-11(19)20-14/h5-6H,4,7H2,1-3H3,(H,21,22)
InChIKeySYQTZICFHVGRBG-UHFFFAOYSA-N
MW431.30 g/mol
LogP4.04
Rot. Bonds6

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

[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 3385701) has the molecular formula C17H16Cl2N2O5S and a molecular weight of 431.30 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID3385701
Molecular FormulaC17H16Cl2N2O5S
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc(C)c1C
InChIInChI=1S/C17H16Cl2N2O5S/c1-4-25-16(23)13-8(2)9(3)27-15(13)21-12(22)7-26-17(24)14-10(18)5-6-11(19)20-14/h5-6H,4,7H2,1-3H3,(H,21,22)
InChIKeySYQTZICFHVGRBG-UHFFFAOYSA-N
XLogP4.04
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 3385701) is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc(C)c1C.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is SYQTZICFHVGRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O5S/c1-4-25-16(23)13-8(2)9(3)27-15(13)21-12(22)7-26-17(24)14-10(18)5-6-11(19)20-14/h5-6H,4,7H2,1-3H3,(H,21,22).
What are the key properties of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 431.30 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 3385701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).