5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid

C22H22O5S — CID 69358042

IUPAC5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(OCc3cccc4c3CCCC4)c2cc1OC
InChIInChI=1S/C22H22O5S/c1-25-17-10-16-19(11-18(17)26-2)28-21(22(23)24)20(16)27-12-14-8-5-7-13-6-3-4-9-15(13)14/h5,7-8,10-11H,3-4,6,9,12H2,1-2H3,(H,23,24)
InChIKeyUNMRWBCTHULFSL-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.07
Rot. Bonds6

About 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid

5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid (PubChem CID 69358042) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid
PubChem CID69358042
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)O)c(OCc3cccc4c3CCCC4)c2cc1OC
InChIInChI=1S/C22H22O5S/c1-25-17-10-16-19(11-18(17)26-2)28-21(22(23)24)20(16)27-12-14-8-5-7-13-6-3-4-9-15(13)14/h5,7-8,10-11H,3-4,6,9,12H2,1-2H3,(H,23,24)
InChIKeyUNMRWBCTHULFSL-UHFFFAOYSA-N
XLogP5.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.07
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-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethoxy]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 91031456
5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid
CID 69356931
5,6-dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid
CID 69354613
5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethoxy)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 91023062
5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid
CID 69354701
2-(2,6-diethylphenyl)-4-methoxy-5-(5,6,7,8-tetrahydronaphthalen-1-yloxymethyl)pyridine
CID 66995241
3-(2,3-dihydro-1H-indene-4-carbonylamino)-4,5-dimethoxybenzoic acid
CID 120686720
2-(2,3-dihydro-1H-inden-4-yl)acetic acid
CID 15212214
3-[4-(cyclohexylmethoxy)phenoxy]-5-methoxy-6-methyl-1-benzothiophene-2-carboxylic acid
CID 69356759
5,6,7,8-tetrahydronaphthalen-1-ylmethoxymethanol
CID 140617334
dimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate
CID 54556119

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid (CID 69358042) is 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid is COc1cc2sc(C(=O)O)c(OCc3cccc4c3CCCC4)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid?
The InChIKey is UNMRWBCTHULFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5S/c1-25-17-10-16-19(11-18(17)26-2)28-21(22(23)24)20(16)27-12-14-8-5-7-13-6-3-4-9-15(13)14/h5,7-8,10-11H,3-4,6,9,12H2,1-2H3,(H,23,24).
What are the key properties of 5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid?
5,6-dimethoxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid has a molecular weight of 398.48 g/mol, XLogP of 5.07, 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-(5,6,7,8-tetrahydronaphthalen-1-ylmethoxy)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69358042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).