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

C9H7NO4S — CID 138006708

IUPAC2-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCOC(=O)c1cc2[nH]c(C(=O)O)cc2s1
InChIInChI=1S/C9H7NO4S/c1-14-9(13)7-2-4-6(15-7)3-5(10-4)8(11)12/h2-3,10H,1H3,(H,11,12)
InChIKeyVCUIXNOGJCKNMW-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.71
Rot. Bonds2

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

2-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 138006708) has the molecular formula C9H7NO4S and a molecular weight of 225.22 g/mol. Its IUPAC name is 2-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID138006708
Molecular FormulaC9H7NO4S
Molecular Weight225.22 g/mol
Exact Mass225.01
IUPAC Name2-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCOC(=O)c1cc2[nH]c(C(=O)O)cc2s1
InChIInChI=1S/C9H7NO4S/c1-14-9(13)7-2-4-6(15-7)3-5(10-4)8(11)12/h2-3,10H,1H3,(H,11,12)
InChIKeyVCUIXNOGJCKNMW-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 2-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (CID 138006708) is 2-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is COC(=O)c1cc2[nH]c(C(=O)O)cc2s1.
What is the InChIKey of 2-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is VCUIXNOGJCKNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4S/c1-14-9(13)7-2-4-6(15-7)3-5(10-4)8(11)12/h2-3,10H,1H3,(H,11,12).
What are the key properties of 2-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
2-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 2-methoxycarbonyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 138006708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).