ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate

C11H11NO3S — CID 125472108

IUPACethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C(C)=O)cc2[nH]1
InChIInChI=1S/C11H11NO3S/c1-3-15-11(14)8-5-10-7(12-8)4-9(16-10)6(2)13/h4-5,12H,3H2,1-2H3
InChIKeyMEAMVLXKEYWNOT-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.61
Rot. Bonds3

About ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate

ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 125472108) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID125472108
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Nameethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C(C)=O)cc2[nH]1
InChIInChI=1S/C11H11NO3S/c1-3-15-11(14)8-5-10-7(12-8)4-9(16-10)6(2)13/h4-5,12H,3H2,1-2H3
InChIKeyMEAMVLXKEYWNOT-UHFFFAOYSA-N
XLogP2.61
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11558576
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
1-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)ethanone
CID 91472387
ethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 57348924
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
CID 25219910
diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate
CID 121015696
ethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate
CID 23136614
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate
CID 45379992

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate (CID 125472108) is ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sc(C(C)=O)cc2[nH]1.
What is the InChIKey of ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is MEAMVLXKEYWNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-3-15-11(14)8-5-10-7(12-8)4-9(16-10)6(2)13/h4-5,12H,3H2,1-2H3.
What are the key properties of ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 237.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 125472108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).