ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate

C11H12N2O2S — CID 171807787

IUPACethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cscc2N=C(N)C1
InChIInChI=1S/C11H12N2O2S/c1-2-15-11(14)7-3-8-5-16-6-9(8)13-10(12)4-7/h3,5-6H,2,4H2,1H3,(H2,12,13)
InChIKeyTYIGFTHTWKBQHU-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.09
Rot. Bonds2

About ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate

ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate (PubChem CID 171807787) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate
PubChem CID171807787
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Nameethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cscc2N=C(N)C1
InChIInChI=1S/C11H12N2O2S/c1-2-15-11(14)7-3-8-5-16-6-9(8)13-10(12)4-7/h3,5-6H,2,4H2,1H3,(H2,12,13)
InChIKeyTYIGFTHTWKBQHU-UHFFFAOYSA-N
XLogP2.09
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate
CID 54204716
ethyl 2-methyl-3H-1-benzazepine-4-carboxylate
CID 16751993
ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate
CID 54037624
ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate
CID 165081247
ethyl 1H-indene-2-carboxylate
CID 15378309
ethyl 5-cyclopropyl-1H-indene-2-carboxylate
CID 159652933
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
ethyl 5-methyl-2H-pyrrole-3-carboxylate
CID 58158190
ethyl 2-methyl-3H-pyrrole-4-carboxylate
CID 159437732
ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate
CID 157282870
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
methyl 4-[[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]sulfonyl]benzoate
CID 169137471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate?
The IUPAC name of ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate (CID 171807787) is ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate?
The canonical SMILES for ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate is CCOC(=O)C1=Cc2cscc2N=C(N)C1.
What is the InChIKey of ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate?
The InChIKey is TYIGFTHTWKBQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-2-15-11(14)7-3-8-5-16-6-9(8)13-10(12)4-7/h3,5-6H,2,4H2,1H3,(H2,12,13).
What are the key properties of ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate?
ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate has a molecular weight of 236.30 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate is sourced from PubChem (CID 171807787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).