ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

C15H12ClN3O3S — CID 71580268

IUPACethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(Cl)nc2)c(C#N)c1C
InChIInChI=1S/C15H12ClN3O3S/c1-3-22-15(21)12-8(2)10(6-17)14(23-12)19-13(20)9-4-5-11(16)18-7-9/h4-5,7H,3H2,1-2H3,(H,19,20)
InChIKeyNMBVVJFDXMHVGU-UHFFFAOYSA-N
MW349.80 g/mol
LogP3.41
Rot. Bonds4

About ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 71580268) has the molecular formula C15H12ClN3O3S and a molecular weight of 349.80 g/mol. Its IUPAC name is ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID71580268
Molecular FormulaC15H12ClN3O3S
Molecular Weight349.80 g/mol
Exact Mass349.03
IUPAC Nameethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(Cl)nc2)c(C#N)c1C
InChIInChI=1S/C15H12ClN3O3S/c1-3-22-15(21)12-8(2)10(6-17)14(23-12)19-13(20)9-4-5-11(16)18-7-9/h4-5,7H,3H2,1-2H3,(H,19,20)
InChIKeyNMBVVJFDXMHVGU-UHFFFAOYSA-N
XLogP3.41
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate
CID 55502906
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 71580047
ethyl 2-[(6-chloropyridine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 52895368
ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 4571764
ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 19576348
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 41006259
[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23972366
ethyl 5-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 23914236

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 71580268) is ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(Cl)nc2)c(C#N)c1C.
What is the InChIKey of ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is NMBVVJFDXMHVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S/c1-3-22-15(21)12-8(2)10(6-17)14(23-12)19-13(20)9-4-5-11(16)18-7-9/h4-5,7H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 349.80 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 71580268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).