3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione

C15H12N2O3S — CID 159942183

IUPAC3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione
SMILES[C-]#[N+]c1scc2c1C(=O)N([C@H]1CCCC(=C)CC1=O)C2=O
InChIInChI=1S/C15H12N2O3S/c1-8-4-3-5-10(11(18)6-8)17-14(19)9-7-21-13(16-2)12(9)15(17)20/h7,10H,1,3-6H2/t10-/m0/s1
InChIKeyXFLXWCDMRDYGDK-JTQLQIEISA-N
MW300.34 g/mol
LogP2.96
Rot. Bonds1

About 3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione

3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione (PubChem CID 159942183) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione
PubChem CID159942183
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione
SMILES[C-]#[N+]c1scc2c1C(=O)N([C@H]1CCCC(=C)CC1=O)C2=O
InChIInChI=1S/C15H12N2O3S/c1-8-4-3-5-10(11(18)6-8)17-14(19)9-7-21-13(16-2)12(9)15(17)20/h7,10H,1,3-6H2/t10-/m0/s1
InChIKeyXFLXWCDMRDYGDK-JTQLQIEISA-N
XLogP2.96
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(4-methylidene-2-oxocycloheptyl)thieno[3,4-c]pyrrole-4,6-dione
CID 157384410
4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione
CID 157438248
2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione
CID 157237277
4-cyclopentyl-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione
CID 159610114
3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one
CID 157133290
1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea
CID 157343152
5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione
CID 148693545
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[5-(4-methylidene-2-oxocycloheptyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 160671344
4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione
CID 159073499
2-(2-methylidenecyclohexyl)isoindole-1,3-dione
CID 86708961
3-amino-5-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]thieno[3,4-c]pyrrole-4,6-dione
CID 59765248
1-(3-chloro-4-methyl-5-propan-2-ylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 157281457

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione (CID 159942183) is 3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione is [C-]#[N+]c1scc2c1C(=O)N([C@H]1CCCC(=C)CC1=O)C2=O.
What is the InChIKey of 3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is XFLXWCDMRDYGDK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-8-4-3-5-10(11(18)6-8)17-14(19)9-7-21-13(16-2)12(9)15(17)20/h7,10H,1,3-6H2/t10-/m0/s1.
What are the key properties of 3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione?
3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 300.34 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5-[(1S)-4-methylidene-2-oxocycloheptyl]thieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 159942183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).