4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione

C17H8ClFN2O3S — CID 2444664

IUPAC4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)c1sc3cc(F)ccc3c1Cl)C2=O
InChIInChI=1S/C17H8ClFN2O3S/c18-13-8-5-4-7(19)6-11(8)25-14(13)17(24)21-15(22)9-2-1-3-10(20)12(9)16(21)23/h1-6H,20H2
InChIKeyKWKGAUADVDHSTL-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.71
Rot. Bonds1

About 4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione

4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione (PubChem CID 2444664) has the molecular formula C17H8ClFN2O3S and a molecular weight of 374.78 g/mol. Its IUPAC name is 4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione
PubChem CID2444664
Molecular FormulaC17H8ClFN2O3S
Molecular Weight374.78 g/mol
Exact Mass373.99
IUPAC Name4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)c1sc3cc(F)ccc3c1Cl)C2=O
InChIInChI=1S/C17H8ClFN2O3S/c18-13-8-5-4-7(19)6-11(8)25-14(13)17(24)21-15(22)9-2-1-3-10(20)12(9)16(21)23/h1-6H,20H2
InChIKeyKWKGAUADVDHSTL-UHFFFAOYSA-N
XLogP3.71
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(2,5-dichlorobenzoyl)isoindole-1,3-dione
CID 2420069
azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
CID 2426410
[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate
CID 5114852
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25398251
azanium 3-(2-chloro-3,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxylate
CID 168781028
(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 26101594
[2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8666920
N-(3-bromophenyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 26914051
3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide
CID 18190734
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27163870
1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 5141239
2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one
CID 149024942

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione?
The IUPAC name of 4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione (CID 2444664) is 4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione is Nc1cccc2c1C(=O)N(C(=O)c1sc3cc(F)ccc3c1Cl)C2=O.
What is the InChIKey of 4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione?
The InChIKey is KWKGAUADVDHSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClFN2O3S/c18-13-8-5-4-7(19)6-11(8)25-14(13)17(24)21-15(22)9-2-1-3-10(20)12(9)16(21)23/h1-6H,20H2.
What are the key properties of 4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione?
4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione has a molecular weight of 374.78 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)isoindole-1,3-dione is sourced from PubChem (CID 2444664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).