tert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate

C14H15NO5S — CID 57481619

IUPACtert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate
SMILESCOC(=O)C(=O)c1cn(C(=O)OC(C)(C)C)c2sccc12
InChIInChI=1S/C14H15NO5S/c1-14(2,3)20-13(18)15-7-9(10(16)12(17)19-4)8-5-6-21-11(8)15/h5-7H,1-4H3
InChIKeyJEZLNLLQPCTMTP-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate

tert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate (PubChem CID 57481619) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate
PubChem CID57481619
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Nametert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate
SMILESCOC(=O)C(=O)c1cn(C(=O)OC(C)(C)C)c2sccc12
InChIInChI=1S/C14H15NO5S/c1-14(2,3)20-13(18)15-7-9(10(16)12(17)19-4)8-5-6-21-11(8)15/h5-7H,1-4H3
InChIKeyJEZLNLLQPCTMTP-UHFFFAOYSA-N
XLogP2.84
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
CID 167467608
CID 167467608
tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate
CID 135380466
tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate
CID 15851801
tert-butyl 4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
CID 141432076
tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
CID 135064765
1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate
CID 23651218
tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate
CID 14551693
tert-butyl 3-methyl-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate
CID 166052409
1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate
CID 71762424
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate?
The IUPAC name of tert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate (CID 57481619) is tert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate is COC(=O)C(=O)c1cn(C(=O)OC(C)(C)C)c2sccc12.
What is the InChIKey of tert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate?
The InChIKey is JEZLNLLQPCTMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-14(2,3)20-13(18)15-7-9(10(16)12(17)19-4)8-5-6-21-11(8)15/h5-7H,1-4H3.
What are the key properties of tert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate?
tert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate is sourced from PubChem (CID 57481619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).