(4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one

C12H10N2O2S — CID 18626975

IUPAC(4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one
SMILESCOc1cc[nH]c1/C=C1/C(=O)Nc2sccc21
InChIInChI=1S/C12H10N2O2S/c1-16-10-2-4-13-9(10)6-8-7-3-5-17-12(7)14-11(8)15/h2-6,13H,1H3,(H,14,15)/b8-6+
InChIKeyYMOYTSSMKXZCFR-SOFGYWHQSA-N
MW246.29 g/mol
LogP2.58
Rot. Bonds2

About (4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one

(4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one (PubChem CID 18626975) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is (4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one
PubChem CID18626975
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name(4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one
SMILESCOc1cc[nH]c1/C=C1/C(=O)Nc2sccc21
InChIInChI=1S/C12H10N2O2S/c1-16-10-2-4-13-9(10)6-8-7-3-5-17-12(7)14-11(8)15/h2-6,13H,1H3,(H,14,15)/b8-6+
InChIKeyYMOYTSSMKXZCFR-SOFGYWHQSA-N
XLogP2.58
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate
CID 91308431
2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide
CID 139979576
(4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one
CID 59043151
5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;hydrochloride
CID 142651458
(4E)-4-(1H-imidazol-5-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one
CID 18626994
3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one
CID 54352801
ethyl (2E)-2-(5-oxo-6H-thieno[2,3-b]pyrrol-4-ylidene)acetate
CID 10977069
8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
CID 54185167
4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 54534199
3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one
CID 54317034
methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate
CID 20667780
(8Z)-2-[(4-methoxyphenyl)methylamino]-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
CID 15523666

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one?
The IUPAC name of (4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one (CID 18626975) is (4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one.
What is the SMILES notation for (4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one?
The canonical SMILES for (4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one is COc1cc[nH]c1/C=C1/C(=O)Nc2sccc21.
What is the InChIKey of (4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one?
The InChIKey is YMOYTSSMKXZCFR-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-16-10-2-4-13-9(10)6-8-7-3-5-17-12(7)14-11(8)15/h2-6,13H,1H3,(H,14,15)/b8-6+.
What are the key properties of (4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one?
(4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one has a molecular weight of 246.29 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one is sourced from PubChem (CID 18626975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).