4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]-1-methylcyclohexa-2,4-diene-1-carboxylic acid

C21H22O4S — CID 163894876

IUPAC4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1sc(C2=CCC(C)(C(=O)O)C=C2)cc1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C21H22O4S/c1-11-15(17-18(22)13-3-4-14(9-13)19(17)23)10-16(26-11)12-5-7-21(2,8-6-12)20(24)25/h5-7,10,13-14,17H,3-4,8-9H2,1-2H3,(H,24,25)
InChIKeyQESWCHIWEVPMOE-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.14
Rot. Bonds3

About 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]-1-methylcyclohexa-2,4-diene-1-carboxylic acid

4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]-1-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 163894876) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]-1-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]-1-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID163894876
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC Name4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1sc(C2=CCC(C)(C(=O)O)C=C2)cc1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C21H22O4S/c1-11-15(17-18(22)13-3-4-14(9-13)19(17)23)10-16(26-11)12-5-7-21(2,8-6-12)20(24)25/h5-7,10,13-14,17H,3-4,8-9H2,1-2H3,(H,24,25)
InChIKeyQESWCHIWEVPMOE-UHFFFAOYSA-N
XLogP4.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.14
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]-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]-1-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 163894876) is 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]-1-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]-1-methylcyclohexa-2,4-diene-1-carboxylic acid is Cc1sc(C2=CCC(C)(C(=O)O)C=C2)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]-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QESWCHIWEVPMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4S/c1-11-15(17-18(22)13-3-4-14(9-13)19(17)23)10-16(26-11)12-5-7-21(2,8-6-12)20(24)25/h5-7,10,13-14,17H,3-4,8-9H2,1-2H3,(H,24,25).
What are the key properties of 4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]-1-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 370.47 g/mol, XLogP of 4.14, 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]-1-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 163894876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).