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

C8H6ClNO2S — CID 6623194

IUPACmethyl 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2sc(Cl)cc2[nH]1
InChIInChI=1S/C8H6ClNO2S/c1-12-8(11)5-2-6-4(10-5)3-7(9)13-6/h2-3,10H,1H3
InChIKeyQETCAFYGBABJCO-UHFFFAOYSA-N
MW215.66 g/mol
LogP2.67
Rot. Bonds1

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

methyl 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 6623194) has the molecular formula C8H6ClNO2S and a molecular weight of 215.66 g/mol. Its IUPAC name is methyl 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID6623194
Molecular FormulaC8H6ClNO2S
Molecular Weight215.66 g/mol
Exact Mass214.98
IUPAC Namemethyl 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2sc(Cl)cc2[nH]1
InChIInChI=1S/C8H6ClNO2S/c1-12-8(11)5-2-6-4(10-5)3-7(9)13-6/h2-3,10H,1H3
InChIKeyQETCAFYGBABJCO-UHFFFAOYSA-N
XLogP2.67
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.66
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate (CID 6623194) is methyl 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2sc(Cl)cc2[nH]1.
What is the InChIKey of methyl 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is QETCAFYGBABJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2S/c1-12-8(11)5-2-6-4(10-5)3-7(9)13-6/h2-3,10H,1H3.
What are the key properties of methyl 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate?
methyl 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 215.66 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 6623194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).