methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate

C18H21N3O4S — CID 1293939

IUPACmethyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OC)c1C
InChIInChI=1S/C18H21N3O4S/c1-5-21(6-2)17(23)14-11(3)13(18(24)25-4)16(26-14)20-15(22)12-7-9-19-10-8-12/h7-10H,5-6H2,1-4H3,(H,20,22)
InChIKeyHBKKBOTZDKIYDO-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.97
Rot. Bonds6

About methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate

methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate (PubChem CID 1293939) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
PubChem CID1293939
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OC)c1C
InChIInChI=1S/C18H21N3O4S/c1-5-21(6-2)17(23)14-11(3)13(18(24)25-4)16(26-14)20-15(22)12-7-9-19-10-8-12/h7-10H,5-6H2,1-4H3,(H,20,22)
InChIKeyHBKKBOTZDKIYDO-UHFFFAOYSA-N
XLogP2.97
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 1672531
Methyl 3-(isonicotinamido)thiophene-2-carboxylate
CID 897624
Methyl 4-methyl-2-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-3-carboxylate
CID 45104966
Ethyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
CID 874726
Ethyl 5'-(isonicotinamido)-[2,3'-bithiophene]-4'-carboxylate
CID 661910
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 2-(pyridine-3-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 1277419
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate (CID 1293939) is methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
The InChIKey is HBKKBOTZDKIYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-5-21(6-2)17(23)14-11(3)13(18(24)25-4)16(26-14)20-15(22)12-7-9-19-10-8-12/h7-10H,5-6H2,1-4H3,(H,20,22).
What are the key properties of methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate?
methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1293939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).