methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H17NO2S — CID 603397

IUPACmethyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C16H17NO2S/c1-19-16(18)14-12-8-7-11(9-13(12)20-15(14)17)10-5-3-2-4-6-10/h2-6,11H,7-9,17H2,1H3
InChIKeyBVXJDKFMMQTUGI-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.39
Rot. Bonds2

About methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 603397) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID603397
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Namemethyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C16H17NO2S/c1-19-16(18)14-12-8-7-11(9-13(12)20-15(14)17)10-5-3-2-4-6-10/h2-6,11H,7-9,17H2,1H3
InChIKeyBVXJDKFMMQTUGI-UHFFFAOYSA-N
XLogP3.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 603397) is methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(N)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BVXJDKFMMQTUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-19-16(18)14-12-8-7-11(9-13(12)20-15(14)17)10-5-3-2-4-6-10/h2-6,11H,7-9,17H2,1H3.
What are the key properties of methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 287.38 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 603397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).