4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid

C17H13NO5S — CID 70508000

IUPAC4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid
SMILESCc1csc(C2C(=O)N3C=CC=CC3=C2C(=O)CC(=O)C(=O)O)c1
InChIInChI=1S/C17H13NO5S/c1-9-6-13(24-8-9)15-14(11(19)7-12(20)17(22)23)10-4-2-3-5-18(10)16(15)21/h2-6,8,15H,7H2,1H3,(H,22,23)
InChIKeyYDYBCMQXYLGMDL-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.93
Rot. Bonds5

About 4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid

4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid (PubChem CID 70508000) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is 4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid
PubChem CID70508000
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Name4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid
SMILESCc1csc(C2C(=O)N3C=CC=CC3=C2C(=O)CC(=O)C(=O)O)c1
InChIInChI=1S/C17H13NO5S/c1-9-6-13(24-8-9)15-14(11(19)7-12(20)17(22)23)10-4-2-3-5-18(10)16(15)21/h2-6,8,15H,7H2,1H3,(H,22,23)
InChIKeyYDYBCMQXYLGMDL-UHFFFAOYSA-N
XLogP1.93
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid (CID 70508000) is 4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid is Cc1csc(C2C(=O)N3C=CC=CC3=C2C(=O)CC(=O)C(=O)O)c1.
What is the InChIKey of 4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid?
The InChIKey is YDYBCMQXYLGMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5S/c1-9-6-13(24-8-9)15-14(11(19)7-12(20)17(22)23)10-4-2-3-5-18(10)16(15)21/h2-6,8,15H,7H2,1H3,(H,22,23).
What are the key properties of 4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid?
4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid has a molecular weight of 343.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 70508000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).