4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane

C27H19Cl3N4O6S2 — CID 157268763

IUPAC4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane
SMILESC.Nc1cccc2c1C(=O)NC2=O.O=C(Cl)c1ccc(Cl)s1.O=C(Nc1cccc2c1C(=O)NC2=O)c1ccc(Cl)s1
InChIInChI=1S/C13H7ClN2O3S.C8H6N2O2.C5H2Cl2OS.CH4/c14-9-5-4-8(20-9)12(18)15-7-3-1-2-6-10(7)13(19)16-11(6)17;9-5-3-1-2-4-6(5)8(12)10-7(4)11;6-4-2-1-3(9-4)5(7)8;/h1-5H,(H,15,18)(H,16,17,19);1-3H,9H2,(H,10,11,12);1-2H;1H4
InChIKeyAYHHTOGPZOZFRH-UHFFFAOYSA-N
MW665.96 g/mol
LogP6.11
Rot. Bonds3

About 4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane

4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane (PubChem CID 157268763) has the molecular formula C27H19Cl3N4O6S2 and a molecular weight of 665.96 g/mol. Its IUPAC name is 4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane.

Molecular Properties

Compound Name4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane
PubChem CID157268763
Molecular FormulaC27H19Cl3N4O6S2
Molecular Weight665.96 g/mol
Exact Mass663.98
IUPAC Name4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane
SMILESC.Nc1cccc2c1C(=O)NC2=O.O=C(Cl)c1ccc(Cl)s1.O=C(Nc1cccc2c1C(=O)NC2=O)c1ccc(Cl)s1
InChIInChI=1S/C13H7ClN2O3S.C8H6N2O2.C5H2Cl2OS.CH4/c14-9-5-4-8(20-9)12(18)15-7-3-1-2-6-10(7)13(19)16-11(6)17;9-5-3-1-2-4-6(5)8(12)10-7(4)11;6-4-2-1-3(9-4)5(7)8;/h1-5H,(H,15,18)(H,16,17,19);1-3H,9H2,(H,10,11,12);1-2H;1H4
InChIKeyAYHHTOGPZOZFRH-UHFFFAOYSA-N
XLogP6.11
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.96
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane 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

2-(5-chlorothiophen-2-yl)-N-(1,3-dioxoisoindol-4-yl)acetamide
CID 41340452
2-chloro-N-(1,3-dioxoisoindol-4-yl)benzamide
CID 9322151
3,4-dichloro-N-(1,3-dioxoisoindol-4-yl)benzamide
CID 9324882
5-amino-N-(1,3-dioxoisoindol-4-yl)furan-2-carboxamide
CID 143568233
(1,3-dioxoisoindol-4-yl)carbamic acid
CID 69050787
2-chloro-N-(1,3-dioxoisoindol-4-yl)pyridine-3-carboxamide
CID 2428874
5-chloro-N-[2-[(4-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 143585294
(2E,4E)-5-chloro-N-(1,3-dioxoisoindol-4-yl)-2-methylhexa-2,4-dienamide
CID 142209593
N-(2-amino-4-bromophenyl)-5-chlorothiophene-2-carboxamide
CID 62278188
N-(1,3-dioxoisoindol-4-yl)-2,4-dimethylbenzamide
CID 2086901
5-chloro-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 7750910
5-aminoisoquinoline-1,3,4-trione
CID 163708538

Frequently Asked Questions

What is the IUPAC name of 4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane?
The IUPAC name of 4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane (CID 157268763) is 4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane.
What is the SMILES notation for 4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane?
The canonical SMILES for 4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane is C.Nc1cccc2c1C(=O)NC2=O.O=C(Cl)c1ccc(Cl)s1.O=C(Nc1cccc2c1C(=O)NC2=O)c1ccc(Cl)s1.
What is the InChIKey of 4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane?
The InChIKey is AYHHTOGPZOZFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O3S.C8H6N2O2.C5H2Cl2OS.CH4/c14-9-5-4-8(20-9)12(18)15-7-3-1-2-6-10(7)13(19)16-11(6)17;9-5-3-1-2-4-6(5)8(12)10-7(4)11;6-4-2-1-3(9-4)5(7)8;/h1-5H,(H,15,18)(H,16,17,19);1-3H,9H2,(H,10,11,12);1-2H;1H4.
What are the key properties of 4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane?
4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane has a molecular weight of 665.96 g/mol, XLogP of 6.11, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminoisoindole-1,3-dione;5-chloro-N-(1,3-dioxoisoindol-4-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;methane is sourced from PubChem (CID 157268763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).