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

C8H5Cl2NO2S — CID 11665979

IUPACmethyl 2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C8H5Cl2NO2S/c1-13-8(12)3-2-4-6(11-3)5(9)7(10)14-4/h2,11H,1H3
InChIKeyIAFAWUFAJZJFNQ-UHFFFAOYSA-N
MW250.11 g/mol
LogP3.32
Rot. Bonds1

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

methyl 2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 11665979) has the molecular formula C8H5Cl2NO2S and a molecular weight of 250.11 g/mol. Its IUPAC name is methyl 2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID11665979
Molecular FormulaC8H5Cl2NO2S
Molecular Weight250.11 g/mol
Exact Mass248.94
IUPAC Namemethyl 2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C8H5Cl2NO2S/c1-13-8(12)3-2-4-6(11-3)5(9)7(10)14-4/h2,11H,1H3
InChIKeyIAFAWUFAJZJFNQ-UHFFFAOYSA-N
XLogP3.32
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxylate (CID 11665979) is methyl 2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1.
What is the InChIKey of methyl 2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is IAFAWUFAJZJFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO2S/c1-13-8(12)3-2-4-6(11-3)5(9)7(10)14-4/h2,11H,1H3.
What are the key properties of methyl 2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxylate?
methyl 2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 250.11 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 11665979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).