ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

C21H26N2O3S — CID 2960383

IUPACethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C#N)c1C
InChIInChI=1S/C21H26N2O3S/c1-3-26-20(25)18-12(2)16(11-22)19(27-18)23-17(24)10-21-7-13-4-14(8-21)6-15(5-13)9-21/h13-15H,3-10H2,1-2H3,(H,23,24)
InChIKeyAGSUMPVZXPNNCO-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.65
Rot. Bonds5

About ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 2960383) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID2960383
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Nameethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C#N)c1C
InChIInChI=1S/C21H26N2O3S/c1-3-26-20(25)18-12(2)16(11-22)19(27-18)23-17(24)10-21-7-13-4-14(8-21)6-15(5-13)9-21/h13-15H,3-10H2,1-2H3,(H,23,24)
InChIKeyAGSUMPVZXPNNCO-UHFFFAOYSA-N
XLogP4.65
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 3642413
ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 4-cyano-3-methyl-5-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
CID 41340120
ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 55413929
ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1191383
ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate
CID 19242031
ethyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 43981388
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 4-cyano-5-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16848206
methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate
CID 3554452

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 2960383) is ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C#N)c1C.
What is the InChIKey of ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is AGSUMPVZXPNNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-3-26-20(25)18-12(2)16(11-22)19(27-18)23-17(24)10-21-7-13-4-14(8-21)6-15(5-13)9-21/h13-15H,3-10H2,1-2H3,(H,23,24).
What are the key properties of ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2960383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).