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

C9H7NO4S — CID 138007929

IUPAC3-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCOC(=O)c1csc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C9H7NO4S/c1-14-9(13)4-3-15-6-2-5(8(11)12)10-7(4)6/h2-3,10H,1H3,(H,11,12)
InChIKeyOAVORDWYXBCFBN-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.71
Rot. Bonds2

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

3-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 138007929) has the molecular formula C9H7NO4S and a molecular weight of 225.22 g/mol. Its IUPAC name is 3-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID138007929
Molecular FormulaC9H7NO4S
Molecular Weight225.22 g/mol
Exact Mass225.01
IUPAC Name3-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCOC(=O)c1csc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C9H7NO4S/c1-14-9(13)4-3-15-6-2-5(8(11)12)10-7(4)6/h2-3,10H,1H3,(H,11,12)
InChIKeyOAVORDWYXBCFBN-UHFFFAOYSA-N
XLogP1.71
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (CID 138007929) is 3-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is COC(=O)c1csc2cc(C(=O)O)[nH]c12.
What is the InChIKey of 3-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is OAVORDWYXBCFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4S/c1-14-9(13)4-3-15-6-2-5(8(11)12)10-7(4)6/h2-3,10H,1H3,(H,11,12).
What are the key properties of 3-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
3-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 225.22 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 138007929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).