2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

C20H19NO4S — CID 16509450

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C20H19NO4S/c22-18-14-7-4-5-8-15(14)19(23)21(18)10-11-25-20(24)17-12-13-6-2-1-3-9-16(13)26-17/h4-5,7-8,12H,1-3,6,9-11H2
InChIKeyOSBGXMNZLILZNK-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.47
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 16509450) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID16509450
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C20H19NO4S/c22-18-14-7-4-5-8-15(14)19(23)21(18)10-11-25-20(24)17-12-13-6-2-1-3-9-16(13)26-17/h4-5,7-8,12H,1-3,6,9-11H2
InChIKeyOSBGXMNZLILZNK-UHFFFAOYSA-N
XLogP3.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4826490
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 35463399
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352109
[2-(azocan-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55399485
2-(1,3-dioxoisoindol-2-yl)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644736
2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate
CID 2626148
[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615873
[2-(dibenzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238656
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351974
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 16509450) is 2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is OSBGXMNZLILZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c22-18-14-7-4-5-8-15(14)19(23)21(18)10-11-25-20(24)17-12-13-6-2-1-3-9-16(13)26-17/h4-5,7-8,12H,1-3,6,9-11H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 16509450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).