2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C20H24N2O2S — CID 130240151

IUPAC2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESC=C(Nc1sc2c(c1C(=O)O)CC(C)(C)CC2)c1ccccc1CN
InChIInChI=1S/C20H24N2O2S/c1-12(14-7-5-4-6-13(14)11-21)22-18-17(19(23)24)15-10-20(2,3)9-8-16(15)25-18/h4-7,22H,1,8-11,21H2,2-3H3,(H,23,24)
InChIKeyKWKOSXHFJQBHIV-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.50
Rot. Bonds5

About 2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130240151) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130240151
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESC=C(Nc1sc2c(c1C(=O)O)CC(C)(C)CC2)c1ccccc1CN
InChIInChI=1S/C20H24N2O2S/c1-12(14-7-5-4-6-13(14)11-21)22-18-17(19(23)24)15-10-20(2,3)9-8-16(15)25-18/h4-7,22H,1,8-11,21H2,2-3H3,(H,23,24)
InChIKeyKWKOSXHFJQBHIV-UHFFFAOYSA-N
XLogP4.50
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130240151) is 2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is C=C(Nc1sc2c(c1C(=O)O)CC(C)(C)CC2)c1ccccc1CN.
What is the InChIKey of 2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is KWKOSXHFJQBHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-12(14-7-5-4-6-13(14)11-21)22-18-17(19(23)24)15-10-20(2,3)9-8-16(15)25-18/h4-7,22H,1,8-11,21H2,2-3H3,(H,23,24).
What are the key properties of 2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 356.49 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(aminomethyl)phenyl]ethenylamino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130240151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).