2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene

C25H24OS — CID 123663403

IUPAC2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene
SMILESCCc1cc(OCc2ccccc2)c(C)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C25H24OS/c1-3-20-16-24(26-17-19-9-5-4-6-10-19)18(2)13-22(20)15-23-14-21-11-7-8-12-25(21)27-23/h4-14,16H,3,15,17H2,1-2H3
InChIKeyRIQBSKMXFNDLQE-UHFFFAOYSA-N
MW372.53 g/mol
LogP6.94
Rot. Bonds6

About 2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene

2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene (PubChem CID 123663403) has the molecular formula C25H24OS and a molecular weight of 372.53 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene
PubChem CID123663403
Molecular FormulaC25H24OS
Molecular Weight372.53 g/mol
Exact Mass372.15
IUPAC Name2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene
SMILESCCc1cc(OCc2ccccc2)c(C)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C25H24OS/c1-3-20-16-24(26-17-19-9-5-4-6-10-19)18(2)13-22(20)15-23-14-21-11-7-8-12-25(21)27-23/h4-14,16H,3,15,17H2,1-2H3
InChIKeyRIQBSKMXFNDLQE-UHFFFAOYSA-N
XLogP6.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-dimethyl-5-phenylmethoxyphenyl)boronic acid
CID 164892116
2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene
CID 58239056
(2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 66606042
2-[(5-methylthiophen-2-yl)methyl]-1-benzothiophene
CID 23543361
6,19-dimethyl-5,20-bis(phenylmethoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 102507798
3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid
CID 67664676
5-methyl-2-(2-naphthalen-1-ylethyl)-4-phenylmethoxypyridine;hydrochloride
CID 14441408
1-ethyl-3,5-dimethyl-2-phenylmethoxybenzene
CID 142077651
1-ethyl-4-methyl-2-phenylmethoxy-5-[(Z)-prop-1-enyl]benzene
CID 143534725
1-(1-benzothiophen-2-yl)-3-(2-methylphenyl)propan-2-one
CID 146932608
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
3-ethyl-4-phenylmethoxybenzonitrile
CID 56984010

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene?
The IUPAC name of 2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene (CID 123663403) is 2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene?
The canonical SMILES for 2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene is CCc1cc(OCc2ccccc2)c(C)cc1Cc1cc2ccccc2s1.
What is the InChIKey of 2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene?
The InChIKey is RIQBSKMXFNDLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24OS/c1-3-20-16-24(26-17-19-9-5-4-6-10-19)18(2)13-22(20)15-23-14-21-11-7-8-12-25(21)27-23/h4-14,16H,3,15,17H2,1-2H3.
What are the key properties of 2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene?
2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene has a molecular weight of 372.53 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 123663403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).