3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid

C17H21NO4S — CID 119207244

IUPAC3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCOc1ccc2sc(C(=O)N(CCC(=O)O)C(C)C)c(C)c2c1
InChIInChI=1S/C17H21NO4S/c1-10(2)18(8-7-15(19)20)17(21)16-11(3)13-9-12(22-4)5-6-14(13)23-16/h5-6,9-10H,7-8H2,1-4H3,(H,19,20)
InChIKeyYGHJCAWUAPWJBB-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.54
Rot. Bonds6

About 3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid

3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 119207244) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID119207244
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCOc1ccc2sc(C(=O)N(CCC(=O)O)C(C)C)c(C)c2c1
InChIInChI=1S/C17H21NO4S/c1-10(2)18(8-7-15(19)20)17(21)16-11(3)13-9-12(22-4)5-6-14(13)23-16/h5-6,9-10H,7-8H2,1-4H3,(H,19,20)
InChIKeyYGHJCAWUAPWJBB-UHFFFAOYSA-N
XLogP3.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic 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

3-[ethyl-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 119191265
N-(1-aminopropan-2-yl)-5-methoxy-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 119583657
5-methoxy-3-methyl-N-[2-(methylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 119502573
N-(3-amino-2-methylpropyl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119997904
N-(3-amino-2-methylpropyl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide;hydrochloride
CID 119997903
(2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 119360630
3-amino-N-(2-hydroxyethyl)-6-methoxy-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 81301398
3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
CID 60831904
N-(1-amino-4-methylpentan-2-yl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119587432
N-(1-amino-2,3-dimethylbutan-2-yl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119607591
(E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid
CID 120692557
2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 119213549

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid (CID 119207244) is 3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid is COc1ccc2sc(C(=O)N(CCC(=O)O)C(C)C)c(C)c2c1.
What is the InChIKey of 3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is YGHJCAWUAPWJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-10(2)18(8-7-15(19)20)17(21)16-11(3)13-9-12(22-4)5-6-14(13)23-16/h5-6,9-10H,7-8H2,1-4H3,(H,19,20).
What are the key properties of 3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 335.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).