3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

C10H9NO4S — CID 139022688

IUPAC3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCOC(=O)c1c(C)sc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C10H9NO4S/c1-4-7(10(14)15-2)8-6(16-4)3-5(11-8)9(12)13/h3,11H,1-2H3,(H,12,13)
InChIKeyMRCPEPZIBYILOQ-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.02
Rot. Bonds2

About 3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 139022688) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID139022688
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCOC(=O)c1c(C)sc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C10H9NO4S/c1-4-7(10(14)15-2)8-6(16-4)3-5(11-8)9(12)13/h3,11H,1-2H3,(H,12,13)
InChIKeyMRCPEPZIBYILOQ-UHFFFAOYSA-N
XLogP2.02
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (CID 139022688) is 3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is COC(=O)c1c(C)sc2cc(C(=O)O)[nH]c12.
What is the InChIKey of 3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is MRCPEPZIBYILOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c1-4-7(10(14)15-2)8-6(16-4)3-5(11-8)9(12)13/h3,11H,1-2H3,(H,12,13).
What are the key properties of 3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 139022688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).