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

C18H19NO2S — CID 12856292

IUPACethyl 3-amino-2-methyl-3-phenyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)C1(C)Sc2ccccc2C1(N)c1ccccc1
InChIInChI=1S/C18H19NO2S/c1-3-21-16(20)17(2)18(19,13-9-5-4-6-10-13)14-11-7-8-12-15(14)22-17/h4-12H,3,19H2,1-2H3
InChIKeySAVLBZBLSBCGEL-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.32
Rot. Bonds3

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

ethyl 3-amino-2-methyl-3-phenyl-1-benzothiophene-2-carboxylate (PubChem CID 12856292) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 3-amino-2-methyl-3-phenyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-methyl-3-phenyl-1-benzothiophene-2-carboxylate
PubChem CID12856292
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Nameethyl 3-amino-2-methyl-3-phenyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)C1(C)Sc2ccccc2C1(N)c1ccccc1
InChIInChI=1S/C18H19NO2S/c1-3-21-16(20)17(2)18(19,13-9-5-4-6-10-13)14-11-7-8-12-15(14)22-17/h4-12H,3,19H2,1-2H3
InChIKeySAVLBZBLSBCGEL-UHFFFAOYSA-N
XLogP3.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-methyl-3-phenyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-2-methyl-3-phenyl-1-benzothiophene-2-carboxylate (CID 12856292) is ethyl 3-amino-2-methyl-3-phenyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-methyl-3-phenyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-2-methyl-3-phenyl-1-benzothiophene-2-carboxylate is CCOC(=O)C1(C)Sc2ccccc2C1(N)c1ccccc1.
What is the InChIKey of ethyl 3-amino-2-methyl-3-phenyl-1-benzothiophene-2-carboxylate?
The InChIKey is SAVLBZBLSBCGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-3-21-16(20)17(2)18(19,13-9-5-4-6-10-13)14-11-7-8-12-15(14)22-17/h4-12H,3,19H2,1-2H3.
What are the key properties of ethyl 3-amino-2-methyl-3-phenyl-1-benzothiophene-2-carboxylate?
ethyl 3-amino-2-methyl-3-phenyl-1-benzothiophene-2-carboxylate has a molecular weight of 313.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-methyl-3-phenyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 12856292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).