(1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C19H17NO5S — CID 7399927

IUPAC(1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCN2C(=O)c3ccccc3C2=O)c(C)s1
InChIInChI=1S/C19H17NO5S/c1-11-9-15(12(2)26-11)16(21)7-8-17(22)25-10-20-18(23)13-5-3-4-6-14(13)19(20)24/h3-6,9H,7-8,10H2,1-2H3
InChIKeyGGPORHUVPRKXRX-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.12
Rot. Bonds6

About (1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

(1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 7399927) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID7399927
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCN2C(=O)c3ccccc3C2=O)c(C)s1
InChIInChI=1S/C19H17NO5S/c1-11-9-15(12(2)26-11)16(21)7-8-17(22)25-10-20-18(23)13-5-3-4-6-14(13)19(20)24/h3-6,9H,7-8,10H2,1-2H3
InChIKeyGGPORHUVPRKXRX-UHFFFAOYSA-N
XLogP3.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-Acetylthiophen-3-yl)methyl]-1h-isoindole-1,3(2h)-dione
CID 778779
(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl thiophene-2-carboxylate
CID 895701
3-(1,3-Dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid
CID 102533875
3-(5-Methyl-1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid
CID 145950931
2-{[5-Ethyl-2-(ethylsulfanyl)-3-thienyl]methyl}-1H-isoindole-1,3(2H)-dione
CID 726978
2-[2-(2-thienyl)ethyl]-1H-Isoindole-1,3(2H)-dione
CID 21784644
(1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4535588
(1,3-Dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate
CID 3949218
2-(Thiophen-2-ylmethyl)isoindoline-1,3-dione
CID 3354154
2-[4-(2-Thienyl)butyl]-1H-isoindole-1,3(2H)-dione
CID 12788077
2-[(E)-3-thiophen-2-ylprop-2-enyl]isoindole-1,3-dione
CID 15579968
2-(3-Thiophen-2-ylpropyl)isoindole-1,3-dione
CID 22115202

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 7399927) is (1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)OCN2C(=O)c3ccccc3C2=O)c(C)s1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is GGPORHUVPRKXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-11-9-15(12(2)26-11)16(21)7-8-17(22)25-10-20-18(23)13-5-3-4-6-14(13)19(20)24/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
(1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 371.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 7399927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).