[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate

C17H18N2O5S — CID 7776315

IUPAC[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1ccccn1
InChIInChI=1S/C17H18N2O5S/c1-3-11-9-12(16(21)23-4-2)15(25-11)19-14(20)10-24-17(22)13-7-5-6-8-18-13/h5-9H,3-4,10H2,1-2H3,(H,19,20)
InChIKeyKFQNFIXASXWOTO-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.68
Rot. Bonds7

About [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate

[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 7776315) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
PubChem CID7776315
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1ccccn1
InChIInChI=1S/C17H18N2O5S/c1-3-11-9-12(16(21)23-4-2)15(25-11)19-14(20)10-24-17(22)13-7-5-6-8-18-13/h5-9H,3-4,10H2,1-2H3,(H,19,20)
InChIKeyKFQNFIXASXWOTO-UHFFFAOYSA-N
XLogP2.68
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate (CID 7776315) is [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1ccccn1.
What is the InChIKey of [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is KFQNFIXASXWOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-3-11-9-12(16(21)23-4-2)15(25-11)19-14(20)10-24-17(22)13-7-5-6-8-18-13/h5-9H,3-4,10H2,1-2H3,(H,19,20).
What are the key properties of [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate?
[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 7776315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).