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

C19H23N3O5S — CID 2340009

IUPACdiethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CNCc2cccnc2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H23N3O5S/c1-4-26-18(24)15-12(3)16(19(25)27-5-2)28-17(15)22-14(23)11-21-10-13-7-6-8-20-9-13/h6-9,21H,4-5,10-11H2,1-3H3,(H,22,23)
InChIKeyPWQKRMWCFSLSMW-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.53
Rot. Bonds9

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

diethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 2340009) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID2340009
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Namediethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CNCc2cccnc2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H23N3O5S/c1-4-26-18(24)15-12(3)16(19(25)27-5-2)28-17(15)22-14(23)11-21-10-13-7-6-8-20-9-13/h6-9,21H,4-5,10-11H2,1-3H3,(H,22,23)
InChIKeyPWQKRMWCFSLSMW-UHFFFAOYSA-N
XLogP2.53
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
CID 874726
Ethyl 4-cyano-3-methyl-5-(4-pyridylcarbonylamino)thiophene-2-carboxylate
CID 731728
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-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2338868
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-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate (CID 2340009) is diethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CNCc2cccnc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is PWQKRMWCFSLSMW-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)11-21-10-13-7-6-8-20-9-13/h6-9,21H,4-5,10-11H2,1-3H3,(H,22,23).
What are the key properties of diethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 405.48 g/mol, XLogP of 2.53, 9 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-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2340009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).