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

C20H25NO2S — CID 130398954

IUPAC2-[3-[ethyl(methyl)amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCCN(C)c1cccc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c1
InChIInChI=1S/C20H25NO2S/c1-5-21(4)14-8-6-7-13(11-14)18-17(19(22)23)15-12-20(2,3)10-9-16(15)24-18/h6-8,11H,5,9-10,12H2,1-4H3,(H,22,23)
InChIKeyRMAXSWNSQVMZRA-UHFFFAOYSA-N
MW343.49 g/mol
LogP5.08
Rot. Bonds4

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

2-[3-[ethyl(methyl)amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398954) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-[3-[ethyl(methyl)amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[ethyl(methyl)amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398954
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name2-[3-[ethyl(methyl)amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCCN(C)c1cccc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c1
InChIInChI=1S/C20H25NO2S/c1-5-21(4)14-8-6-7-13(11-14)18-17(19(22)23)15-12-20(2,3)10-9-16(15)24-18/h6-8,11H,5,9-10,12H2,1-4H3,(H,22,23)
InChIKeyRMAXSWNSQVMZRA-UHFFFAOYSA-N
XLogP5.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[ethyl(methyl)amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[3-[ethyl(methyl)amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398954) is 2-[3-[ethyl(methyl)amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-[ethyl(methyl)amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-[ethyl(methyl)amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CCN(C)c1cccc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c1.
What is the InChIKey of 2-[3-[ethyl(methyl)amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is RMAXSWNSQVMZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-5-21(4)14-8-6-7-13(11-14)18-17(19(22)23)15-12-20(2,3)10-9-16(15)24-18/h6-8,11H,5,9-10,12H2,1-4H3,(H,22,23).
What are the key properties of 2-[3-[ethyl(methyl)amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[3-[ethyl(methyl)amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 343.49 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[ethyl(methyl)amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).