(1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C17H13NO4S — CID 4535588

IUPAC(1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCC2
InChIInChI=1S/C17H13NO4S/c19-15-11-5-1-2-6-12(11)16(20)18(15)9-22-17(21)14-8-10-4-3-7-13(10)23-14/h1-2,5-6,8H,3-4,7,9H2
InChIKeyYJZWPTZCQIJGIV-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.65
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

(1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 4535588) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID4535588
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCC2
InChIInChI=1S/C17H13NO4S/c19-15-11-5-1-2-6-12(11)16(20)18(15)9-22-17(21)14-8-10-4-3-7-13(10)23-14/h1-2,5-6,8H,3-4,7,9H2
InChIKeyYJZWPTZCQIJGIV-UHFFFAOYSA-N
XLogP2.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 4535588) is (1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C(OCN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCC2.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is YJZWPTZCQIJGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c19-15-11-5-1-2-6-12(11)16(20)18(15)9-22-17(21)14-8-10-4-3-7-13(10)23-14/h1-2,5-6,8H,3-4,7,9H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 4535588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).