5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid

C20H20O3S — CID 19975477

IUPAC5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid
SMILESCCc1cc(C#Cc2ccc3c(c2)C(C)(C)CCS3)oc1C(=O)O
InChIInChI=1S/C20H20O3S/c1-4-14-12-15(23-18(14)19(21)22)7-5-13-6-8-17-16(11-13)20(2,3)9-10-24-17/h6,8,11-12H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyGSCXSXBHMXLTDO-UHFFFAOYSA-N
MW340.44 g/mol
LogP4.71
Rot. Bonds2

About 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid

5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid (PubChem CID 19975477) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid
PubChem CID19975477
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Name5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid
SMILESCCc1cc(C#Cc2ccc3c(c2)C(C)(C)CCS3)oc1C(=O)O
InChIInChI=1S/C20H20O3S/c1-4-14-12-15(23-18(14)19(21)22)7-5-13-6-8-17-16(11-13)20(2,3)9-10-24-17/h6,8,11-12H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyGSCXSXBHMXLTDO-UHFFFAOYSA-N
XLogP4.71
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid (CID 19975477) is 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid is CCc1cc(C#Cc2ccc3c(c2)C(C)(C)CCS3)oc1C(=O)O.
What is the InChIKey of 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid?
The InChIKey is GSCXSXBHMXLTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S/c1-4-14-12-15(23-18(14)19(21)22)7-5-13-6-8-17-16(11-13)20(2,3)9-10-24-17/h6,8,11-12H,4,9-10H2,1-3H3,(H,21,22).
What are the key properties of 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid?
5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid has a molecular weight of 340.44 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid is sourced from PubChem (CID 19975477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).