5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid

C20H20O5S — CID 69354701

IUPAC5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(O[C@H](C)Cc3ccccc3)c2cc1OC
InChIInChI=1S/C20H20O5S/c1-12(9-13-7-5-4-6-8-13)25-18-14-10-15(23-2)16(24-3)11-17(14)26-19(18)20(21)22/h4-8,10-12H,9H2,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyXQRXSHCRWBTEHV-GFCCVEGCSA-N
MW372.44 g/mol
LogP4.63
Rot. Bonds7

About 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid

5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid (PubChem CID 69354701) has the molecular formula C20H20O5S and a molecular weight of 372.44 g/mol. Its IUPAC name is 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid
PubChem CID69354701
Molecular FormulaC20H20O5S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Name5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(O[C@H](C)Cc3ccccc3)c2cc1OC
InChIInChI=1S/C20H20O5S/c1-12(9-13-7-5-4-6-8-13)25-18-14-10-15(23-2)16(24-3)11-17(14)26-19(18)20(21)22/h4-8,10-12H,9H2,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyXQRXSHCRWBTEHV-GFCCVEGCSA-N
XLogP4.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid
CID 14673573
5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 91223890
5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid
CID 69356931
5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid
CID 69358042
7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid;propan-2-yl 7-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate
CID 157060993
3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride
CID 94732896
1,2-dimethoxy-4-[2-(2-methoxyphenoxy)propyl]benzene
CID 57481807
N-benzyl-3-propan-2-yloxy-1-benzothiophene-2-carboxamide
CID 57050332
3,4,5-trimethoxy-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 888468
methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 162427295
3,4-dimethoxy-N-(1-phenylpropan-2-yl)benzamide
CID 2843229
2-methoxy-7-[(2R)-1-phenylpropan-2-yl]oxyphenazine
CID 155707776

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid (CID 69354701) is 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid is COc1cc2sc(C(=O)O)c(O[C@H](C)Cc3ccccc3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is XQRXSHCRWBTEHV-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20O5S/c1-12(9-13-7-5-4-6-8-13)25-18-14-10-15(23-2)16(24-3)11-17(14)26-19(18)20(21)22/h4-8,10-12H,9H2,1-3H3,(H,21,22)/t12-/m1/s1.
What are the key properties of 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid?
5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 372.44 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69354701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).