ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate

C13H13NO3S — CID 116646160

IUPACethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cc(C(C)=O)ccc2c1N
InChIInChI=1S/C13H13NO3S/c1-3-17-13(16)12-11(14)9-5-4-8(7(2)15)6-10(9)18-12/h4-6H,3,14H2,1-2H3
InChIKeyHACJYIRUDXLOQE-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.86
Rot. Bonds3

About ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate

ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate (PubChem CID 116646160) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate
PubChem CID116646160
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Nameethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cc(C(C)=O)ccc2c1N
InChIInChI=1S/C13H13NO3S/c1-3-17-13(16)12-11(14)9-5-4-8(7(2)15)6-10(9)18-12/h4-6H,3,14H2,1-2H3
InChIKeyHACJYIRUDXLOQE-UHFFFAOYSA-N
XLogP2.86
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7-aminodibenzothiophene-3-carboxylate
CID 13065121
ethyl 6-acetyl-3-aminothieno[2,3-b]pyridine-2-carboxylate
CID 2747019
ethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate
CID 176891775
ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate
CID 10848005
ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate
CID 116646152
ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate
CID 142739792
ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
CID 831402
ethyl 3-acetylbenzoate
CID 11298463
ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4237522
ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890
2-O-[2-(6-acetylnaphthalene-2-carbonyl)oxyethyl] 6-O-ethyl naphthalene-2,6-dicarboxylate
CID 67965026
ethyl 3-amino-8-methylthieno[2,3-b]quinoline-2-carboxylate
CID 865150

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate (CID 116646160) is ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cc(C(C)=O)ccc2c1N.
What is the InChIKey of ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate?
The InChIKey is HACJYIRUDXLOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-3-17-13(16)12-11(14)9-5-4-8(7(2)15)6-10(9)18-12/h4-6H,3,14H2,1-2H3.
What are the key properties of ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate?
ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 116646160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).