ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate

C25H22O4S2 — CID 67185788

IUPACethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(Cc4cccc(S(C)(=O)=O)c4)sc23)c1
InChIInChI=1S/C25H22O4S2/c1-3-29-25(26)20-10-5-8-18(15-20)23-12-6-9-19-16-21(30-24(19)23)13-17-7-4-11-22(14-17)31(2,27)28/h4-12,14-16H,3,13H2,1-2H3
InChIKeyHCORYICYSHEDCZ-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.74
Rot. Bonds6

About ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate

ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate (PubChem CID 67185788) has the molecular formula C25H22O4S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate
PubChem CID67185788
Molecular FormulaC25H22O4S2
Molecular Weight450.58 g/mol
Exact Mass450.10
IUPAC Nameethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(Cc4cccc(S(C)(=O)=O)c4)sc23)c1
InChIInChI=1S/C25H22O4S2/c1-3-29-25(26)20-10-5-8-18(15-20)23-12-6-9-19-16-21(30-24(19)23)13-17-7-4-11-22(14-17)31(2,27)28/h4-12,14-16H,3,13H2,1-2H3
InChIKeyHCORYICYSHEDCZ-UHFFFAOYSA-N
XLogP5.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 67184725
methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
CID 59193803
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane
CID 87302058
ethyl 3-(2-bromophenyl)benzoate
CID 58730981
ethyl 3-(2-methylphenyl)benzoate
CID 161279352
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194084
2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 87302052
3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193820
ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane
CID 87301781
(4-phenylphenyl)methyl 3-methylsulfonylbenzoate
CID 18155710
ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate
CID 68550873
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate?
The IUPAC name of ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate (CID 67185788) is ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate is CCOC(=O)c1cccc(-c2cccc3cc(Cc4cccc(S(C)(=O)=O)c4)sc23)c1.
What is the InChIKey of ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate?
The InChIKey is HCORYICYSHEDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4S2/c1-3-29-25(26)20-10-5-8-18(15-20)23-12-6-9-19-16-21(30-24(19)23)13-17-7-4-11-22(14-17)31(2,27)28/h4-12,14-16H,3,13H2,1-2H3.
What are the key properties of ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate?
ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate has a molecular weight of 450.58 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate is sourced from PubChem (CID 67185788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).