methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate

C13H10N2O3S — CID 91334341

IUPACmethyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)NC(=O)C2=Cc1ccc[nH]1
InChIInChI=1S/C13H10N2O3S/c1-18-13(17)10-6-9-8(5-7-3-2-4-14-7)11(16)15-12(9)19-10/h2-6,14H,1H3,(H,15,16)
InChIKeyVSNAJLXNIXNZSD-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.36
Rot. Bonds2

About methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate

methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate (PubChem CID 91334341) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate
PubChem CID91334341
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Namemethyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)NC(=O)C2=Cc1ccc[nH]1
InChIInChI=1S/C13H10N2O3S/c1-18-13(17)10-6-9-8(5-7-3-2-4-14-7)11(16)15-12(9)19-10/h2-6,14H,1H3,(H,15,16)
InChIKeyVSNAJLXNIXNZSD-UHFFFAOYSA-N
XLogP2.36
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate with MolForge

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Related Compounds

N-methyl-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 70004595
(4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 22976079
(4Z)-N-(furan-2-ylmethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 59043157
5-oxo-N-(pyridin-2-ylmethyl)-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 74013405
N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 70003307
tert-butyl 4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrole-2-carboxylate
CID 91308431
2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one
CID 70005997
N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 70004445
N-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 70004145
[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]urea
CID 141140540
[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate
CID 56932526
4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide
CID 140665474

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate?
The IUPAC name of methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate (CID 91334341) is methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate is COC(=O)c1cc2c(s1)NC(=O)C2=Cc1ccc[nH]1.
What is the InChIKey of methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate?
The InChIKey is VSNAJLXNIXNZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c1-18-13(17)10-6-9-8(5-7-3-2-4-14-7)11(16)15-12(9)19-10/h2-6,14H,1H3,(H,15,16).
What are the key properties of methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate?
methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate has a molecular weight of 274.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 91334341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).