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

C16H16N2O4S — CID 896008

IUPACethyl 5-acetyl-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccnc2)sc(C(C)=O)c1C
InChIInChI=1S/C16H16N2O4S/c1-4-22-16(21)12-9(2)13(10(3)19)23-15(12)18-14(20)11-6-5-7-17-8-11/h5-8H,4H2,1-3H3,(H,18,20)
InChIKeyKKEGBBVXANWQON-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.08
Rot. Bonds5

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

ethyl 5-acetyl-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate (PubChem CID 896008) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
PubChem CID896008
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Nameethyl 5-acetyl-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccnc2)sc(C(C)=O)c1C
InChIInChI=1S/C16H16N2O4S/c1-4-22-16(21)12-9(2)13(10(3)19)23-15(12)18-14(20)11-6-5-7-17-8-11/h5-8H,4H2,1-3H3,(H,18,20)
InChIKeyKKEGBBVXANWQON-UHFFFAOYSA-N
XLogP3.08
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[(4-acetyl-5-anilino-2-thienyl)carbonyl]-3-(3-pyridinyl)acrylate
CID 5336330
2-[(3-pyridinylcarbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 880938
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 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
5-Acetyl-2-[2-(3-cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetylamino]-4-methyl-thiophene-3-carboxylic acid ethyl ester
CID 656126
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate (CID 896008) is ethyl 5-acetyl-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccnc2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The InChIKey is KKEGBBVXANWQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-4-22-16(21)12-9(2)13(10(3)19)23-15(12)18-14(20)11-6-5-7-17-8-11/h5-8H,4H2,1-3H3,(H,18,20).
What are the key properties of ethyl 5-acetyl-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 896008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).