ethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate

C19H26N2O2S — CID 143009786

IUPACethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)=NC(N)=C(CC)CC=2/C=C/C(C)(C)C
InChIInChI=1S/C19H26N2O2S/c1-6-12-10-13(8-9-19(3,4)5)14-11-15(18(22)23-7-2)24-17(14)21-16(12)20/h8-9,11H,6-7,10,20H2,1-5H3/b9-8+
InChIKeyULVOYUQMDFAAHN-CMDGGOBGSA-N
MW346.50 g/mol
LogP3.28
Rot. Bonds4

About ethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate

ethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate (PubChem CID 143009786) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is ethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate
PubChem CID143009786
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Nameethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)=NC(N)=C(CC)CC=2/C=C/C(C)(C)C
InChIInChI=1S/C19H26N2O2S/c1-6-12-10-13(8-9-19(3,4)5)14-11-15(18(22)23-7-2)24-17(14)21-16(12)20/h8-9,11H,6-7,10,20H2,1-5H3/b9-8+
InChIKeyULVOYUQMDFAAHN-CMDGGOBGSA-N
XLogP3.28
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate with MolForge

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Related Compounds

ethyl 7-amino-4-[(E)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate
CID 143009703
ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519265
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193
diethyl 5-aminothiophene-2,4-dicarboxylate
CID 4082907
2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid
CID 139663947
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
ethyl 4-hydroxy-5-methylthiophene-2-carboxylate
CID 588232
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid
CID 139663930
ethyl 4,5-diformylthiophene-2-carboxylate
CID 122375809
ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate
CID 146010380

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate?
The IUPAC name of ethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate (CID 143009786) is ethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate.
What is the SMILES notation for ethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate?
The canonical SMILES for ethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate is CCOC(=O)c1cc2c(s1)=NC(N)=C(CC)CC=2/C=C/C(C)(C)C.
What is the InChIKey of ethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate?
The InChIKey is ULVOYUQMDFAAHN-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-6-12-10-13(8-9-19(3,4)5)14-11-15(18(22)23-7-2)24-17(14)21-16(12)20/h8-9,11H,6-7,10,20H2,1-5H3/b9-8+.
What are the key properties of ethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate?
ethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate has a molecular weight of 346.50 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate is sourced from PubChem (CID 143009786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).