5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid

C15H11NO4S — CID 63377973

IUPAC5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1cccc2c1N(Cc1ccc(C(=O)O)s1)C(=O)C2=O
InChIInChI=1S/C15H11NO4S/c1-8-3-2-4-10-12(8)16(14(18)13(10)17)7-9-5-6-11(21-9)15(19)20/h2-6H,7H2,1H3,(H,19,20)
InChIKeyYTLDUHJCDMMNKW-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.48
Rot. Bonds3

About 5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid

5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63377973) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is 5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63377973
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1cccc2c1N(Cc1ccc(C(=O)O)s1)C(=O)C2=O
InChIInChI=1S/C15H11NO4S/c1-8-3-2-4-10-12(8)16(14(18)13(10)17)7-9-5-6-11(21-9)15(19)20/h2-6H,7H2,1H3,(H,19,20)
InChIKeyYTLDUHJCDMMNKW-UHFFFAOYSA-N
XLogP2.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid (CID 63377973) is 5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid is Cc1cccc2c1N(Cc1ccc(C(=O)O)s1)C(=O)C2=O.
What is the InChIKey of 5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is YTLDUHJCDMMNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c1-8-3-2-4-10-12(8)16(14(18)13(10)17)7-9-5-6-11(21-9)15(19)20/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid?
5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-methyl-2,3-dioxoindol-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63377973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).