3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid

C16H17NO5S — CID 146137559

IUPAC3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2Cc3ccccc3C(C)C2)oc1C(=O)O
InChIInChI=1S/C16H17NO5S/c1-10-7-14(22-15(10)16(18)19)23(20,21)17-8-11(2)13-6-4-3-5-12(13)9-17/h3-7,11H,8-9H2,1-2H3,(H,18,19)
InChIKeyMGEATNYKLCTOQA-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.59
Rot. Bonds3

About 3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid

3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid (PubChem CID 146137559) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid
PubChem CID146137559
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2Cc3ccccc3C(C)C2)oc1C(=O)O
InChIInChI=1S/C16H17NO5S/c1-10-7-14(22-15(10)16(18)19)23(20,21)17-8-11(2)13-6-4-3-5-12(13)9-17/h3-7,11H,8-9H2,1-2H3,(H,18,19)
InChIKeyMGEATNYKLCTOQA-UHFFFAOYSA-N
XLogP2.59
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid (CID 146137559) is 3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid is Cc1cc(S(=O)(=O)N2Cc3ccccc3C(C)C2)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid?
The InChIKey is MGEATNYKLCTOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-10-7-14(22-15(10)16(18)19)23(20,21)17-8-11(2)13-6-4-3-5-12(13)9-17/h3-7,11H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid?
3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid is sourced from PubChem (CID 146137559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).