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

C8H7NO2S — CID 4058811

IUPACmethyl 4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2sccc2[nH]1
InChIInChI=1S/C8H7NO2S/c1-11-8(10)6-4-7-5(9-6)2-3-12-7/h2-4,9H,1H3
InChIKeySBBZXGMGOKVVOB-UHFFFAOYSA-N
MW181.22 g/mol
LogP2.02
Rot. Bonds1

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

methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 4058811) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4H-thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID4058811
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Namemethyl 4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2sccc2[nH]1
InChIInChI=1S/C8H7NO2S/c1-11-8(10)6-4-7-5(9-6)2-3-12-7/h2-4,9H,1H3
InChIKeySBBZXGMGOKVVOB-UHFFFAOYSA-N
XLogP2.02
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate (CID 4058811) is methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2sccc2[nH]1.
What is the InChIKey of methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is SBBZXGMGOKVVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c1-11-8(10)6-4-7-5(9-6)2-3-12-7/h2-4,9H,1H3.
What are the key properties of methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate?
methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 181.22 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 4058811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).