(3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid

C18H20O5S — CID 19046331

IUPAC(3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C1\CCC(C(=O)S)C1)C(=O)OC2
InChIInChI=1S/C18H20O5S/c1-9-13-8-23-17(20)14(13)15(19)12(16(9)22-2)6-4-10-3-5-11(7-10)18(21)24/h4,11,19H,3,5-8H2,1-2H3,(H,21,24)/b10-4+
InChIKeyHSLZECDLDMXHQY-ONNFQVAWSA-N
MW348.42 g/mol
LogP3.11
Rot. Bonds4

About (3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid

(3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid (PubChem CID 19046331) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is (3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid.

Molecular Properties

Compound Name(3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid
PubChem CID19046331
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name(3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C1\CCC(C(=O)S)C1)C(=O)OC2
InChIInChI=1S/C18H20O5S/c1-9-13-8-23-17(20)14(13)15(19)12(16(9)22-2)6-4-10-3-5-11(7-10)18(21)24/h4,11,19H,3,5-8H2,1-2H3,(H,21,24)/b10-4+
InChIKeyHSLZECDLDMXHQY-ONNFQVAWSA-N
XLogP3.11
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid
CID 54135170
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]propanoic acid
CID 66923324
(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]propanoic acid
CID 66923361
2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
CID 54460821
(3E)-3-[2-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclopentane-1-carboxylic acid
CID 19425437
(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid
CID 66923611
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3,4-dimethylhex-4-enoic acid
CID 22860598
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid
CID 67735201

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid?
The IUPAC name of (3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid (CID 19046331) is (3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid.
What is the SMILES notation for (3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid?
The canonical SMILES for (3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid is COc1c(C)c2c(c(O)c1C/C=C1\CCC(C(=O)S)C1)C(=O)OC2.
What is the InChIKey of (3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid?
The InChIKey is HSLZECDLDMXHQY-ONNFQVAWSA-N. The full InChI is InChI=1S/C18H20O5S/c1-9-13-8-23-17(20)14(13)15(19)12(16(9)22-2)6-4-10-3-5-11(7-10)18(21)24/h4,11,19H,3,5-8H2,1-2H3,(H,21,24)/b10-4+.
What are the key properties of (3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid?
(3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid has a molecular weight of 348.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid is sourced from PubChem (CID 19046331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).