Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate

C18H21N3O4S — CID 1313057

IUPACmethyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
SMILESCCN(CC)C(=O)C1=C(C(=C(S1)NC(=O)C2=CN=CC=C2)C(=O)OC)C
InChIInChI=1S/C18H21N3O4S/c1-5-21(6-2)17(23)14-11(3)13(18(24)25-4)16(26-14)20-15(22)12-8-7-9-19-10-12/h7-10H,5-6H2,1-4H3,(H,20,22)
InChIKeyJCVYDCOUFAAQSM-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.00
Rot. Bonds7

About Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate

Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate (PubChem CID 1313057) has the molecular formula C18H21N3O4S and a molecular weight of 375.40 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound NameMethyl 5-(diethylcarbamoyl)-4-methyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate
PubChem CID1313057
Molecular FormulaC18H21N3O4S
Molecular Weight375.40 g/mol
Exact Mass375.13
IUPAC Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
SMILESCCN(CC)C(=O)C1=C(C(=C(S1)NC(=O)C2=CN=CC=C2)C(=O)OC)C
InChIInChI=1S/C18H21N3O4S/c1-5-21(6-2)17(23)14-11(3)13(18(24)25-4)16(26-14)20-15(22)12-8-7-9-19-10-12/h7-10H,5-6H2,1-4H3,(H,20,22)
InChIKeyJCVYDCOUFAAQSM-UHFFFAOYSA-N
XLogP3.00
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity527

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.00
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
2-[(Pyridin-3-ylcarbonyl)amino]ethyl thiophene-2-carboxylate
CID 649732
Methyl 3-(isonicotinamido)thiophene-2-carboxylate
CID 897624
2-(Oxalyl-amino)-6-pyridin-3-ylmethyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid
CID 10981284
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 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-[(diethylamino)carbonyl]-2-(isonicotinoylamino)-4-methyl-3-thiophenecarboxylate
CID 1293939

Frequently Asked Questions

What is the IUPAC name of Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate (CID 1313057) is methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate is CCN(CC)C(=O)C1=C(C(=C(S1)NC(=O)C2=CN=CC=C2)C(=O)OC)C.
What is the InChIKey of Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate?
The InChIKey is JCVYDCOUFAAQSM-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)12-8-7-9-19-10-12/h7-10H,5-6H2,1-4H3,(H,20,22).
What are the key properties of Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate?
Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 3.00, 7 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-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1313057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).