2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C19H22O4S — CID 130398850

IUPAC2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCOc1ccc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c(OC)c1
InChIInChI=1S/C19H22O4S/c1-19(2)8-7-15-13(10-19)16(18(20)21)17(24-15)12-6-5-11(22-3)9-14(12)23-4/h5-6,9H,7-8,10H2,1-4H3,(H,20,21)
InChIKeyUUTMGUCNVYZDPV-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.65
Rot. Bonds4

About 2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398850) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398850
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCOc1ccc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c(OC)c1
InChIInChI=1S/C19H22O4S/c1-19(2)8-7-15-13(10-19)16(18(20)21)17(24-15)12-6-5-11(22-3)9-14(12)23-4/h5-6,9H,7-8,10H2,1-4H3,(H,20,21)
InChIKeyUUTMGUCNVYZDPV-UHFFFAOYSA-N
XLogP4.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(hydrazinylmethyl)-2-methoxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403498
5,5-dimethyl-2-[2-[(sulfanylamino)methyl]-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031848
2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399307
5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398886
5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399220
formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol
CID 145031494
2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403455
5,5-dimethyl-2-[2-[(1S)-1-(methylamino)ethyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399241
2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239945
5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399344
2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031550
2-[2-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398822

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398850) is 2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is COc1ccc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is UUTMGUCNVYZDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-19(2)8-7-15-13(10-19)16(18(20)21)17(24-15)12-6-5-11(22-3)9-14(12)23-4/h5-6,9H,7-8,10H2,1-4H3,(H,20,21).
What are the key properties of 2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 346.45 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).