2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione

C22H16INO6S — CID 11584787

IUPAC2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione
SMILESCOc1cc(C(=O)c2cc(I)sc2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C22H16INO6S/c1-28-15-8-11(9-16(29-2)19(15)30-3)18(25)14-10-17(23)31-22(14)24-20(26)12-6-4-5-7-13(12)21(24)27/h4-10H,1-3H3
InChIKeyMGVPHZAWCRIBSY-UHFFFAOYSA-N
MW549.34 g/mol
LogP4.41
Rot. Bonds6

About 2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione

2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione (PubChem CID 11584787) has the molecular formula C22H16INO6S and a molecular weight of 549.34 g/mol. Its IUPAC name is 2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione
PubChem CID11584787
Molecular FormulaC22H16INO6S
Molecular Weight549.34 g/mol
Exact Mass548.97
IUPAC Name2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione
SMILESCOc1cc(C(=O)c2cc(I)sc2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C22H16INO6S/c1-28-15-8-11(9-16(29-2)19(15)30-3)18(25)14-10-17(23)31-22(14)24-20(26)12-6-4-5-7-13(12)21(24)27/h4-10H,1-3H3
InChIKeyMGVPHZAWCRIBSY-UHFFFAOYSA-N
XLogP4.41
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dioxoisoindol-2-yl)-3,4,5-trimethoxybenzamide
CID 1008664
3-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-4,5-dimethoxybenzamide
CID 168518416
[4-(2-methylphenyl)-1-phenylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 155550802
[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 171357621
[4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 155525980
[4-(4-chlorophenyl)-1-phenylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 155565588
2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione
CID 168517559
methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate
CID 168516193
(3-phenyl-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 50907273
[4-(dimethylamino)naphthalen-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 44580815
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717

Frequently Asked Questions

What is the IUPAC name of 2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione (CID 11584787) is 2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione is COc1cc(C(=O)c2cc(I)sc2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC.
What is the InChIKey of 2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione?
The InChIKey is MGVPHZAWCRIBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16INO6S/c1-28-15-8-11(9-16(29-2)19(15)30-3)18(25)14-10-17(23)31-22(14)24-20(26)12-6-4-5-7-13(12)21(24)27/h4-10H,1-3H3.
What are the key properties of 2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione?
2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione has a molecular weight of 549.34 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-iodo-3-(3,4,5-trimethoxybenzoyl)thiophen-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 11584787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).