2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid

C21H20O3S — CID 123759274

IUPAC2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESC=C1C=C(C)C(COc2ccc3c(CC(=O)O)csc3c2)=CC=C1C
InChIInChI=1S/C21H20O3S/c1-13-4-5-16(15(3)8-14(13)2)11-24-18-6-7-19-17(9-21(22)23)12-25-20(19)10-18/h4-8,10,12H,2,9,11H2,1,3H3,(H,22,23)
InChIKeyYJQZDAGRLVCLAP-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.30
Rot. Bonds5

About 2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid

2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 123759274) has the molecular formula C21H20O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID123759274
Molecular FormulaC21H20O3S
Molecular Weight352.46 g/mol
Exact Mass352.11
IUPAC Name2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESC=C1C=C(C)C(COc2ccc3c(CC(=O)O)csc3c2)=CC=C1C
InChIInChI=1S/C21H20O3S/c1-13-4-5-16(15(3)8-14(13)2)11-24-18-6-7-19-17(9-21(22)23)12-25-20(19)10-18/h4-8,10,12H,2,9,11H2,1,3H3,(H,22,23)
InChIKeyYJQZDAGRLVCLAP-UHFFFAOYSA-N
XLogP5.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid with MolForge

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Related Compounds

2-[6-[[5-[4-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
CID 11395733
3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid
CID 117178205
5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid
CID 162168859
2-[6-[(2,4-dihydroxyphenyl)methoxy]-1-benzothiophen-3-yl]-N-methylsulfonylacetamide
CID 123709562
ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate
CID 118667040
2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
CID 10368353
methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
CID 58828756
methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
CID 20770858
3-(6-methyl-1-benzothiophen-3-yl)propanoic acid
CID 57310358
3-(1-benzothiophen-3-ylmethoxy)benzoic acid
CID 63744516
ethyl 2-[6-[3-methyl-2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)but-2-enoxy]-1-benzothiophen-3-yl]acetate
CID 123439047
2-(5-hydroxy-1-benzothiophen-3-yl)acetic acid
CID 27808

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid (CID 123759274) is 2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid is C=C1C=C(C)C(COc2ccc3c(CC(=O)O)csc3c2)=CC=C1C.
What is the InChIKey of 2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is YJQZDAGRLVCLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c1-13-4-5-16(15(3)8-14(13)2)11-24-18-6-7-19-17(9-21(22)23)12-25-20(19)10-18/h4-8,10,12H,2,9,11H2,1,3H3,(H,22,23).
What are the key properties of 2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid?
2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 352.46 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4,7-dimethyl-5-methylidenecyclohepta-1,3,6-trien-1-yl)methoxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 123759274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).