5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid

C18H16O5S — CID 14673573

IUPAC5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(OCc3ccccc3)c2cc1OC
InChIInChI=1S/C18H16O5S/c1-21-13-8-12-15(9-14(13)22-2)24-17(18(19)20)16(12)23-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyIZTNXPQUTWNESS-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.20
Rot. Bonds6

About 5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid

5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid (PubChem CID 14673573) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is 5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid
PubChem CID14673573
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Name5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(OCc3ccccc3)c2cc1OC
InChIInChI=1S/C18H16O5S/c1-21-13-8-12-15(9-14(13)22-2)24-17(18(19)20)16(12)23-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyIZTNXPQUTWNESS-UHFFFAOYSA-N
XLogP4.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-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

Related Compounds

5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid
CID 69354701
5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid
CID 69358042
5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid
CID 69356931
4,7-dimethoxy-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 73013799
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
3-[[3-(dimethylamino)phenyl]methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 91125520
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
3-methoxy-1-phenylmethoxynaphthalene-2-carboxylic acid
CID 54035812
3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid
CID 91678087
4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
CID 91863757

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid (CID 14673573) is 5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid is COc1cc2sc(C(=O)O)c(OCc3ccccc3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is IZTNXPQUTWNESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5S/c1-21-13-8-12-15(9-14(13)22-2)24-17(18(19)20)16(12)23-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid?
5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 344.39 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 14673573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).