Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate

C19H23N3O5S — CID 2338868

IUPACdiethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CNCC2=CC=CC=N2
InChIInChI=1S/C19H23N3O5S/c1-4-26-18(24)15-12(3)16(19(25)27-5-2)28-17(15)22-14(23)11-20-10-13-8-6-7-9-21-13/h6-9,20H,4-5,10-11H2,1-3H3,(H,22,23)
InChIKeyHKJUYDIDBIUBLJ-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.90
Rot. Bonds11

About Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate

Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 2338868) has the molecular formula C19H23N3O5S and a molecular weight of 405.50 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound NameDiethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID2338868
Molecular FormulaC19H23N3O5S
Molecular Weight405.50 g/mol
Exact Mass405.14
IUPAC Namediethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CNCC2=CC=CC=N2
InChIInChI=1S/C19H23N3O5S/c1-4-26-18(24)15-12(3)16(19(25)27-5-2)28-17(15)22-14(23)11-20-10-13-8-6-7-9-21-13/h6-9,20H,4-5,10-11H2,1-3H3,(H,22,23)
InChIKeyHKJUYDIDBIUBLJ-UHFFFAOYSA-N
XLogP2.90
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity548

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

Ethyl 4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 1672531
Ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 2450646
ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 9114293
2-(Oxalyl-amino)-6-pyridin-2-ylmethyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid
CID 9820314
Ethyl 4-cyano-3-methyl-5-(3-pyridylcarbonylamino)thiophene-2-carboxylate
CID 868985
Ethyl 5-acetyl-4-methyl-2-(3-pyridylcarbonylamino)thiophene-3-carboxylate
CID 896008
Methyl 5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 1245092
Methyl 5-[(diethylamino)carbonyl]-2-(isonicotinoylamino)-4-methyl-3-thiophenecarboxylate
CID 1293939
Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate
CID 1313057
Diethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2340009
Ethyl 4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 2416095
2-Methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2475711

Frequently Asked Questions

What is the IUPAC name of Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate (CID 2338868) is diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CNCC2=CC=CC=N2.
What is the InChIKey of Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is HKJUYDIDBIUBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-4-26-18(24)15-12(3)16(19(25)27-5-2)28-17(15)22-14(23)11-20-10-13-8-6-7-9-21-13/h6-9,20H,4-5,10-11H2,1-3H3,(H,22,23).
What are the key properties of Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate?
Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 405.50 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2338868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).