3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione

C14H14N2O3S — CID 157384410

IUPAC3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione
SMILESC=C1CCCC(N2C(=O)c3csc(N)c3C2=O)C(=O)C1
InChIInChI=1S/C14H14N2O3S/c1-7-3-2-4-9(10(17)5-7)16-13(18)8-6-20-12(15)11(8)14(16)19/h6,9H,1-5,15H2
InChIKeyNNGAPFBTDFQLJD-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.99
Rot. Bonds1

About 3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione

3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione (PubChem CID 157384410) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione
PubChem CID157384410
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione
SMILESC=C1CCCC(N2C(=O)c3csc(N)c3C2=O)C(=O)C1
InChIInChI=1S/C14H14N2O3S/c1-7-3-2-4-9(10(17)5-7)16-13(18)8-6-20-12(15)11(8)14(16)19/h6,9H,1-5,15H2
InChIKeyNNGAPFBTDFQLJD-UHFFFAOYSA-N
XLogP1.99
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione (CID 157384410) is 3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione is C=C1CCCC(N2C(=O)c3csc(N)c3C2=O)C(=O)C1.
What is the InChIKey of 3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is NNGAPFBTDFQLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-7-3-2-4-9(10(17)5-7)16-13(18)8-6-20-12(15)11(8)14(16)19/h6,9H,1-5,15H2.
What are the key properties of 3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione?
3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 290.34 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 157384410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).