(4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid

C20H20O6S — CID 10524325

IUPAC(4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid
SMILESC=C1C(=O)c2sc(C)cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)O
InChIInChI=1S/C20H20O6S/c1-9-6-12-16(15(20(22)23)10(2)17(21)19(12)27-9)11-7-13(24-3)18(26-5)14(8-11)25-4/h6-8,15-16H,2H2,1,3-5H3,(H,22,23)/t15-,16-/m1/s1
InChIKeyHTVIUBLMXXUCOX-HZPDHXFCSA-N
MW388.44 g/mol
LogP3.67
Rot. Bonds5

About (4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid

(4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid (PubChem CID 10524325) has the molecular formula C20H20O6S and a molecular weight of 388.44 g/mol. Its IUPAC name is (4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid
PubChem CID10524325
Molecular FormulaC20H20O6S
Molecular Weight388.44 g/mol
Exact Mass388.10
IUPAC Name(4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid
SMILESC=C1C(=O)c2sc(C)cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)O
InChIInChI=1S/C20H20O6S/c1-9-6-12-16(15(20(22)23)10(2)17(21)19(12)27-9)11-7-13(24-3)18(26-5)14(8-11)25-4/h6-8,15-16H,2H2,1,3-5H3,(H,22,23)/t15-,16-/m1/s1
InChIKeyHTVIUBLMXXUCOX-HZPDHXFCSA-N
XLogP3.67
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid?
The IUPAC name of (4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid (CID 10524325) is (4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for (4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for (4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid is C=C1C(=O)c2sc(C)cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)O.
What is the InChIKey of (4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid?
The InChIKey is HTVIUBLMXXUCOX-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H20O6S/c1-9-6-12-16(15(20(22)23)10(2)17(21)19(12)27-9)11-7-13(24-3)18(26-5)14(8-11)25-4/h6-8,15-16H,2H2,1,3-5H3,(H,22,23)/t15-,16-/m1/s1.
What are the key properties of (4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid?
(4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid has a molecular weight of 388.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 10524325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).