methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate

C19H19NO4S — CID 123497165

IUPACmethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2cc(OCc3ccc(C)nc3C)cc(O)c12
InChIInChI=1S/C19H19NO4S/c1-11-4-5-13(12(2)20-11)9-24-15-7-16(21)19-14(6-18(22)23-3)10-25-17(19)8-15/h4-5,7-8,10,21H,6,9H2,1-3H3
InChIKeyPYAMECRBYGAUAR-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.91
Rot. Bonds5

About methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate

methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate (PubChem CID 123497165) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate
PubChem CID123497165
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Namemethyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2cc(OCc3ccc(C)nc3C)cc(O)c12
InChIInChI=1S/C19H19NO4S/c1-11-4-5-13(12(2)20-11)9-24-15-7-16(21)19-14(6-18(22)23-3)10-25-17(19)8-15/h4-5,7-8,10,21H,6,9H2,1-3H3
InChIKeyPYAMECRBYGAUAR-UHFFFAOYSA-N
XLogP3.91
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate 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

2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid
CID 118656141
methyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate
CID 130284227
methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate
CID 71721659
methyl 2-(4-chloro-6-hydroxy-1-benzothiophen-3-yl)acetate
CID 20770824
methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
CID 58828756
2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
CID 118656147
2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid
CID 123281921
ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate
CID 118667040
2-(4,6-dihydroxy-1-benzothiophen-3-yl)acetic acid
CID 130274825
2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
CID 130285837
methyl 2-(5-hydroxy-2-methyl-3-pyridinyl)acetate
CID 131095817
2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
CID 123204184

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate (CID 123497165) is methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate is COC(=O)Cc1csc2cc(OCc3ccc(C)nc3C)cc(O)c12.
What is the InChIKey of methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate?
The InChIKey is PYAMECRBYGAUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-11-4-5-13(12(2)20-11)9-24-15-7-16(21)19-14(6-18(22)23-3)10-25-17(19)8-15/h4-5,7-8,10,21H,6,9H2,1-3H3.
What are the key properties of methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate?
methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate has a molecular weight of 357.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 123497165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).