ethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate

C17H17NO2S — CID 12856291

IUPACethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)C1Sc2ccccc2C1(N)c1ccccc1
InChIInChI=1S/C17H17NO2S/c1-2-20-16(19)15-17(18,12-8-4-3-5-9-12)13-10-6-7-11-14(13)21-15/h3-11,15H,2,18H2,1H3
InChIKeyVRFYPXFHHURTGH-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.93
Rot. Bonds3

About ethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate

ethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate (PubChem CID 12856291) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate
PubChem CID12856291
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Nameethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)C1Sc2ccccc2C1(N)c1ccccc1
InChIInChI=1S/C17H17NO2S/c1-2-20-16(19)15-17(18,12-8-4-3-5-9-12)13-10-6-7-11-14(13)21-15/h3-11,15H,2,18H2,1H3
InChIKeyVRFYPXFHHURTGH-UHFFFAOYSA-N
XLogP2.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate (CID 12856291) is ethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate is CCOC(=O)C1Sc2ccccc2C1(N)c1ccccc1.
What is the InChIKey of ethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate?
The InChIKey is VRFYPXFHHURTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-2-20-16(19)15-17(18,12-8-4-3-5-9-12)13-10-6-7-11-14(13)21-15/h3-11,15H,2,18H2,1H3.
What are the key properties of ethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate?
ethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 12856291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).