2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid

C19H21NO4S — CID 119231835

IUPAC2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)c1csc2c1CCC(C)C2
InChIInChI=1S/C19H21NO4S/c1-11-3-5-14-15(10-25-17(14)7-11)19(23)20-16-6-4-13(8-12(16)2)24-9-18(21)22/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyPBVHIOVDMFAAQG-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.90
Rot. Bonds5

About 2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid

2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid (PubChem CID 119231835) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid
PubChem CID119231835
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)c1csc2c1CCC(C)C2
InChIInChI=1S/C19H21NO4S/c1-11-3-5-14-15(10-25-17(14)7-11)19(23)20-16-6-4-13(8-12(16)2)24-9-18(21)22/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyPBVHIOVDMFAAQG-UHFFFAOYSA-N
XLogP3.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic 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

(6S)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 946512
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55332814
N-(5-ethyl-1H-pyrazol-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 115593726
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307
N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 113238614
N-[2-(ethylaminomethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119440395
2-[4-(cyclobutanecarbonylamino)-3-methylphenoxy]acetic acid
CID 119231823
2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-methylphenoxy]acetic acid
CID 119231370
4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 43239230
(2S)-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanedioic acid
CID 112733028
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4280057

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid (CID 119231835) is 2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1NC(=O)c1csc2c1CCC(C)C2.
What is the InChIKey of 2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid?
The InChIKey is PBVHIOVDMFAAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-11-3-5-14-15(10-25-17(14)7-11)19(23)20-16-6-4-13(8-12(16)2)24-9-18(21)22/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid?
2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid has a molecular weight of 359.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]phenoxy]acetic acid is sourced from PubChem (CID 119231835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).