3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid

C14H15NO4S — CID 114512714

IUPAC3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid
SMILESCC1CC2C(=O)N(Cc3ccsc3C(=O)O)C(=O)C2C1
InChIInChI=1S/C14H15NO4S/c1-7-4-9-10(5-7)13(17)15(12(9)16)6-8-2-3-20-11(8)14(18)19/h2-3,7,9-10H,4-6H2,1H3,(H,18,19)
InChIKeyGPRRVEZVBMWDBV-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.98
Rot. Bonds3

About 3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid

3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 114512714) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid
PubChem CID114512714
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid
SMILESCC1CC2C(=O)N(Cc3ccsc3C(=O)O)C(=O)C2C1
InChIInChI=1S/C14H15NO4S/c1-7-4-9-10(5-7)13(17)15(12(9)16)6-8-2-3-20-11(8)14(18)19/h2-3,7,9-10H,4-6H2,1H3,(H,18,19)
InChIKeyGPRRVEZVBMWDBV-UHFFFAOYSA-N
XLogP1.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid (CID 114512714) is 3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid is CC1CC2C(=O)N(Cc3ccsc3C(=O)O)C(=O)C2C1.
What is the InChIKey of 3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is GPRRVEZVBMWDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-7-4-9-10(5-7)13(17)15(12(9)16)6-8-2-3-20-11(8)14(18)19/h2-3,7,9-10H,4-6H2,1H3,(H,18,19).
What are the key properties of 3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid?
3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114512714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).