(1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

C22H15NO6S — CID 18156040

IUPAC(1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C22H15NO6S/c24-20-14-3-1-2-4-15(14)21(25)23(20)12-29-22(26)19-8-7-18(30-19)13-5-6-16-17(11-13)28-10-9-27-16/h1-8,11H,9-10,12H2
InChIKeyKIUMQPMMRKUJEI-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.60
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

(1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (PubChem CID 18156040) has the molecular formula C22H15NO6S and a molecular weight of 421.43 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
PubChem CID18156040
Molecular FormulaC22H15NO6S
Molecular Weight421.43 g/mol
Exact Mass421.06
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C22H15NO6S/c24-20-14-3-1-2-4-15(14)21(25)23(20)12-29-22(26)19-8-7-18(30-19)13-5-6-16-17(11-13)28-10-9-27-16/h1-8,11H,9-10,12H2
InChIKeyKIUMQPMMRKUJEI-UHFFFAOYSA-N
XLogP3.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18085272
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18147513
(1,3-dioxoisoindol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 9111775
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 43036607
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 16601451
(1-propyltetrazol-5-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18202526
(1,3-dioxoisoindol-2-yl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46694705
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 36676092
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18273522
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-morpholin-4-ylmethanone
CID 18105362
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 31772594
N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride
CID 119498871

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (CID 18156040) is (1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is O=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(-c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The InChIKey is KIUMQPMMRKUJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO6S/c24-20-14-3-1-2-4-15(14)21(25)23(20)12-29-22(26)19-8-7-18(30-19)13-5-6-16-17(11-13)28-10-9-27-16/h1-8,11H,9-10,12H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate has a molecular weight of 421.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is sourced from PubChem (CID 18156040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).