ethyl 7-amino-4-[(E)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate

C19H18N2O2S — CID 143009703

IUPACethyl 7-amino-4-[(E)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)=NC(N)=CCC=2/C=C/c1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-2-23-19(22)16-12-15-14(9-8-13-6-4-3-5-7-13)10-11-17(20)21-18(15)24-16/h3-9,11-12H,2,10,20H2,1H3/b9-8+
InChIKeyDEKWMNVNHREREY-CMDGGOBGSA-N
MW338.43 g/mol
LogP2.61
Rot. Bonds4

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

ethyl 7-amino-4-[(E)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate (PubChem CID 143009703) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is ethyl 7-amino-4-[(E)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-4-[(E)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate
PubChem CID143009703
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Nameethyl 7-amino-4-[(E)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)=NC(N)=CCC=2/C=C/c1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-2-23-19(22)16-12-15-14(9-8-13-6-4-3-5-7-13)10-11-17(20)21-18(15)24-16/h3-9,11-12H,2,10,20H2,1H3/b9-8+
InChIKeyDEKWMNVNHREREY-CMDGGOBGSA-N
XLogP2.61
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-4-(2-phenylethenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 68595341
ethyl 7-amino-4-[(E)-3,3-dimethylbut-1-enyl]-6-ethyl-5H-thieno[2,3-b]azepine-2-carboxylate
CID 143009786
ethyl acetate;stilbene
CID 159556390
ethyl carbamate;stilbene
CID 175156091
diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226
diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate
CID 71380723
ethyl 1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 59986498
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine);ruthenium
CID 156734946
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate
CID 901600
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-4-[(E)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate?
The IUPAC name of ethyl 7-amino-4-[(E)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate (CID 143009703) is ethyl 7-amino-4-[(E)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate.
What is the SMILES notation for ethyl 7-amino-4-[(E)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate?
The canonical SMILES for ethyl 7-amino-4-[(E)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate is CCOC(=O)c1cc2c(s1)=NC(N)=CCC=2/C=C/c1ccccc1.
What is the InChIKey of ethyl 7-amino-4-[(E)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate?
The InChIKey is DEKWMNVNHREREY-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-2-23-19(22)16-12-15-14(9-8-13-6-4-3-5-7-13)10-11-17(20)21-18(15)24-16/h3-9,11-12H,2,10,20H2,1H3/b9-8+.
What are the key properties of ethyl 7-amino-4-[(E)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate?
ethyl 7-amino-4-[(E)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 2.61, 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)-2-phenylethenyl]-5H-thieno[2,3-b]azepine-2-carboxylate is sourced from PubChem (CID 143009703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).