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

C23H26N4O3S2 — CID 23885643

IUPACethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCCCc1ccc(C#N)c(SC(CC)C(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)n1
InChIInChI=1S/C23H26N4O3S2/c1-5-8-9-16-11-10-15(12-24)21(26-16)31-18(6-2)20(28)27-22-17(13-25)14(4)19(32-22)23(29)30-7-3/h10-11,18H,5-9H2,1-4H3,(H,27,28)
InChIKeyMURWOZGJHWOZIV-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.22
Rot. Bonds10

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

ethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 23885643) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is ethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID23885643
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Nameethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCCCc1ccc(C#N)c(SC(CC)C(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)n1
InChIInChI=1S/C23H26N4O3S2/c1-5-8-9-16-11-10-15(12-24)21(26-16)31-18(6-2)20(28)27-22-17(13-25)14(4)19(32-22)23(29)30-7-3/h10-11,18H,5-9H2,1-4H3,(H,27,28)
InChIKeyMURWOZGJHWOZIV-UHFFFAOYSA-N
XLogP5.22
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl 4-cyano-5-[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]butanoylamino]-3-methylthiophene-2-carboxylate
CID 23829585
N-(4-acetamidophenyl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanamide
CID 23998194
ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate
CID 4527062
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
[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23972366
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 23997374
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
ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 71580268
3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-(2,3-dimethylphenyl)propanamide
CID 23746022

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate (CID 23885643) is ethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate is CCCCc1ccc(C#N)c(SC(CC)C(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)n1.
What is the InChIKey of ethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is MURWOZGJHWOZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-5-8-9-16-11-10-15(12-24)21(26-16)31-18(6-2)20(28)27-22-17(13-25)14(4)19(32-22)23(29)30-7-3/h10-11,18H,5-9H2,1-4H3,(H,27,28).
What are the key properties of ethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 470.62 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 23885643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).