4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid

C20H18O4S — CID 66742060

IUPAC4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid
SMILESCc1sc(-c2ccc(C(=O)O)cc2)cc1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C20H18O4S/c1-10-15(17-18(21)13-6-7-14(8-13)19(17)22)9-16(25-10)11-2-4-12(5-3-11)20(23)24/h2-5,9,13-14,17H,6-8H2,1H3,(H,23,24)
InChIKeyXQXZXQUKAIFGJW-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.07
Rot. Bonds3

About 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid

4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid (PubChem CID 66742060) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid
PubChem CID66742060
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Name4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid
SMILESCc1sc(-c2ccc(C(=O)O)cc2)cc1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C20H18O4S/c1-10-15(17-18(21)13-6-7-14(8-13)19(17)22)9-16(25-10)11-2-4-12(5-3-11)20(23)24/h2-5,9,13-14,17H,6-8H2,1H3,(H,23,24)
InChIKeyXQXZXQUKAIFGJW-UHFFFAOYSA-N
XLogP4.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid?
The IUPAC name of 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid (CID 66742060) is 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid is Cc1sc(-c2ccc(C(=O)O)cc2)cc1C1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid?
The InChIKey is XQXZXQUKAIFGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c1-10-15(17-18(21)13-6-7-14(8-13)19(17)22)9-16(25-10)11-2-4-12(5-3-11)20(23)24/h2-5,9,13-14,17H,6-8H2,1H3,(H,23,24).
What are the key properties of 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid?
4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid has a molecular weight of 354.43 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid is sourced from PubChem (CID 66742060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).