tert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate

C17H18N2O4S — CID 91308431

IUPACtert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate
SMILESCOc1cc[nH]c1C=C1C(=O)Nc2sc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C17H18N2O4S/c1-17(2,3)23-16(21)13-8-10-9(14(20)19-15(10)24-13)7-11-12(22-4)5-6-18-11/h5-8,18H,1-4H3,(H,19,20)
InChIKeyVZGNSDJLWXXTCT-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate

tert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate (PubChem CID 91308431) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is tert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate
PubChem CID91308431
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Nametert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate
SMILESCOc1cc[nH]c1C=C1C(=O)Nc2sc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C17H18N2O4S/c1-17(2,3)23-16(21)13-8-10-9(14(20)19-15(10)24-13)7-11-12(22-4)5-6-18-11/h5-8,18H,1-4H3,(H,19,20)
InChIKeyVZGNSDJLWXXTCT-UHFFFAOYSA-N
XLogP3.53
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate (CID 91308431) is tert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate is COc1cc[nH]c1C=C1C(=O)Nc2sc(C(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate?
The InChIKey is VZGNSDJLWXXTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-17(2,3)23-16(21)13-8-10-9(14(20)19-15(10)24-13)7-11-12(22-4)5-6-18-11/h5-8,18H,1-4H3,(H,19,20).
What are the key properties of tert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate?
tert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 91308431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).