ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate

C14H18N2O2S — CID 162494835

IUPACethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate
SMILESCCOC(=O)C1(C)CCC(C)c2sc(N)c(C#N)c21
InChIInChI=1S/C14H18N2O2S/c1-4-18-13(17)14(3)6-5-8(2)11-10(14)9(7-15)12(16)19-11/h8H,4-6,16H2,1-3H3
InChIKeyBKGROQJQRNDHQP-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.92
Rot. Bonds2

About ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate

ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate (PubChem CID 162494835) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate
PubChem CID162494835
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Nameethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate
SMILESCCOC(=O)C1(C)CCC(C)c2sc(N)c(C#N)c21
InChIInChI=1S/C14H18N2O2S/c1-4-18-13(17)14(3)6-5-8(2)11-10(14)9(7-15)12(16)19-11/h8H,4-6,16H2,1-3H3
InChIKeyBKGROQJQRNDHQP-UHFFFAOYSA-N
XLogP2.92
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate
CID 31480940
ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate
CID 131065382
ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate
CID 159386259
ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate
CID 54363469
ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate
CID 171935299
ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate
CID 7777915
ethyl 5-amino-4-cyano-3-[(cyclooctylamino)methyl]thiophene-2-carboxylate
CID 9265156
ethyl 5-amino-4-cyano-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate
CID 8903295
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
ethyl 3-amino-4-cyano-5-(3,3-dimethylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103505607
ethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate
CID 23502900
ethyl 1-amino-3-cyanocyclopentane-1-carboxylate
CID 163217382

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate?
The IUPAC name of ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate (CID 162494835) is ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate?
The canonical SMILES for ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate is CCOC(=O)C1(C)CCC(C)c2sc(N)c(C#N)c21.
What is the InChIKey of ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate?
The InChIKey is BKGROQJQRNDHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-4-18-13(17)14(3)6-5-8(2)11-10(14)9(7-15)12(16)19-11/h8H,4-6,16H2,1-3H3.
What are the key properties of ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate?
ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate has a molecular weight of 278.38 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate is sourced from PubChem (CID 162494835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).