ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate

C22H24N4O3S2 — CID 23829585

IUPACethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate
SMILESCCCc1ccc(C#N)c(SC(CC)C(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)n1
InChIInChI=1S/C22H24N4O3S2/c1-5-8-15-10-9-14(11-23)20(25-15)30-17(6-2)19(27)26-21-16(12-24)13(4)18(31-21)22(28)29-7-3/h9-10,17H,5-8H2,1-4H3,(H,26,27)
InChIKeyNOZVUDRZDFDGHZ-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.83
Rot. Bonds9

About ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate (PubChem CID 23829585) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate
PubChem CID23829585
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Nameethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate
SMILESCCCc1ccc(C#N)c(SC(CC)C(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)n1
InChIInChI=1S/C22H24N4O3S2/c1-5-8-15-10-9-14(11-23)20(25-15)30-17(6-2)19(27)26-21-16(12-24)13(4)18(31-21)22(28)29-7-3/h9-10,17H,5-8H2,1-4H3,(H,26,27)
InChIKeyNOZVUDRZDFDGHZ-UHFFFAOYSA-N
XLogP4.83
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 23885643
ethyl 5-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 23914236
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-pyridin-4-ylbutanamide
CID 23830325
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 23997374
N-(4-acetamidophenyl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanamide
CID 23998194
[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23972366
ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate
CID 4527062
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23998162
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide
CID 23743217
ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 71580268

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate (CID 23829585) is ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate is CCCc1ccc(C#N)c(SC(CC)C(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)n1.
What is the InChIKey of ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate?
The InChIKey is NOZVUDRZDFDGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-5-8-15-10-9-14(11-23)20(25-15)30-17(6-2)19(27)26-21-16(12-24)13(4)18(31-21)22(28)29-7-3/h9-10,17H,5-8H2,1-4H3,(H,26,27).
What are the key properties of ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 23829585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).