5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane

C20H24FN3OS — CID 143922162

IUPAC5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane
SMILESCC.Cc1ccc(Nc2cc3c(cc2NSC2CC2)CNC3=O)c(F)c1
InChIInChI=1S/C18H18FN3OS.C2H6/c1-10-2-5-15(14(19)6-10)21-16-8-13-11(9-20-18(13)23)7-17(16)22-24-12-3-4-12;1-2/h2,5-8,12,21-22H,3-4,9H2,1H3,(H,20,23);1-2H3
InChIKeyCBQABDOMUAMCPE-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.37
Rot. Bonds5

About 5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane

5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane (PubChem CID 143922162) has the molecular formula C20H24FN3OS and a molecular weight of 373.50 g/mol. Its IUPAC name is 5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane.

Molecular Properties

Compound Name5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane
PubChem CID143922162
Molecular FormulaC20H24FN3OS
Molecular Weight373.50 g/mol
Exact Mass373.16
IUPAC Name5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane
SMILESCC.Cc1ccc(Nc2cc3c(cc2NSC2CC2)CNC3=O)c(F)c1
InChIInChI=1S/C18H18FN3OS.C2H6/c1-10-2-5-15(14(19)6-10)21-16-8-13-11(9-20-18(13)23)7-17(16)22-24-12-3-4-12;1-2/h2,5-8,12,21-22H,3-4,9H2,1H3,(H,20,23);1-2H3
InChIKeyCBQABDOMUAMCPE-UHFFFAOYSA-N
XLogP5.37
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane 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

N-(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)cyclopropanecarboxamide
CID 142450062
6-(4-ethyl-2-fluoroanilino)-N-methoxy-1-oxo-2,3-dihydroisoindole-5-carboxamide
CID 90714504
3-fluoro-4-(2-fluoro-4-methylanilino)-1H-pyridin-2-one
CID 143806454
3-(2-fluoro-4-methylanilino)pyridine-4-carbohydrazide
CID 143220406
6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide
CID 44545707
6-chloro-5-fluoro-2,3-dihydroisoindol-1-one
CID 130064721
7-fluoro-5-methyl-2,3-dihydroisoindol-1-one
CID 89086082
6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane
CID 166080854
6-fluoro-5-propan-2-yl-2,3-dihydroisoindol-1-one
CID 153301418
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
bis(5-chloro-2,3-dihydroisoindol-1-one);1,3-xylene
CID 67160058
ethane;1-[4-fluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-one
CID 143702156

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane?
The IUPAC name of 5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane (CID 143922162) is 5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane.
What is the SMILES notation for 5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane?
The canonical SMILES for 5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane is CC.Cc1ccc(Nc2cc3c(cc2NSC2CC2)CNC3=O)c(F)c1.
What is the InChIKey of 5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane?
The InChIKey is CBQABDOMUAMCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS.C2H6/c1-10-2-5-15(14(19)6-10)21-16-8-13-11(9-20-18(13)23)7-17(16)22-24-12-3-4-12;1-2/h2,5-8,12,21-22H,3-4,9H2,1H3,(H,20,23);1-2H3.
What are the key properties of 5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane?
5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane has a molecular weight of 373.50 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylsulfanylamino)-6-(2-fluoro-4-methylanilino)-2,3-dihydroisoindol-1-one;ethane is sourced from PubChem (CID 143922162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).