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

C9H8ClNO2S — CID 57348924

IUPACethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2scc(Cl)c2[nH]1
InChIInChI=1S/C9H8ClNO2S/c1-2-13-9(12)6-3-7-8(11-6)5(10)4-14-7/h3-4,11H,2H2,1H3
InChIKeyYUIDGONLMDUWNF-UHFFFAOYSA-N
MW229.69 g/mol
LogP3.06
Rot. Bonds2

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

ethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 57348924) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is ethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID57348924
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Nameethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2scc(Cl)c2[nH]1
InChIInChI=1S/C9H8ClNO2S/c1-2-13-9(12)6-3-7-8(11-6)5(10)4-14-7/h3-4,11H,2H2,1H3
InChIKeyYUIDGONLMDUWNF-UHFFFAOYSA-N
XLogP3.06
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
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ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide
CID 158420431
ethyl 2-acetyl-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 125472108
diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate
CID 45379992
ethyl 4-cyano-6-oxo-1H-pyridine-2-carboxylate
CID 131028797
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CID 1235155
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diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
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CID 12575837
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate (CID 57348924) is ethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2scc(Cl)c2[nH]1.
What is the InChIKey of ethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is YUIDGONLMDUWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c1-2-13-9(12)6-3-7-8(11-6)5(10)4-14-7/h3-4,11H,2H2,1H3.
What are the key properties of ethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 229.69 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 57348924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).