methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate

C26H27NO4S2 — CID 68616484

IUPACmethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate
SMILESCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)sc2C)c2ccsc12)C(=O)OC
InChIInChI=1S/C26H27NO4S2/c1-4-30-23(26(28)29-3)16-19-10-11-22(20-13-15-32-24(19)20)31-14-12-21-17(2)33-25(27-21)18-8-6-5-7-9-18/h5-11,13,15,23H,4,12,14,16H2,1-3H3
InChIKeyXPFNOLDVOIMQQM-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.08
Rot. Bonds10

About methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate

methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate (PubChem CID 68616484) has the molecular formula C26H27NO4S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate
PubChem CID68616484
Molecular FormulaC26H27NO4S2
Molecular Weight481.64 g/mol
Exact Mass481.14
IUPAC Namemethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate
SMILESCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)sc2C)c2ccsc12)C(=O)OC
InChIInChI=1S/C26H27NO4S2/c1-4-30-23(26(28)29-3)16-19-10-11-22(20-13-15-32-24(19)20)31-14-12-21-17(2)33-25(27-21)18-8-6-5-7-9-18/h5-11,13,15,23H,4,12,14,16H2,1-3H3
InChIKeyXPFNOLDVOIMQQM-UHFFFAOYSA-N
XLogP6.08
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid
CID 22647439
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid
CID 44591752
2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid
CID 22647431
ethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate
CID 68617209
3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid
CID 22647505
(2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 18343041
3-[3,5-dimethyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22647600
3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid
CID 18003571
ethyl 2-[3-methyl-4-[2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate
CID 86592778
(E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid
CID 66700012
ethyl 5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indole-2-carboxylate
CID 22676745
(Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one
CID 58995439

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate?
The IUPAC name of methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate (CID 68616484) is methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate.
What is the SMILES notation for methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate?
The canonical SMILES for methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate is CCOC(Cc1ccc(OCCc2nc(-c3ccccc3)sc2C)c2ccsc12)C(=O)OC.
What is the InChIKey of methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate?
The InChIKey is XPFNOLDVOIMQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S2/c1-4-30-23(26(28)29-3)16-19-10-11-22(20-13-15-32-24(19)20)31-14-12-21-17(2)33-25(27-21)18-8-6-5-7-9-18/h5-11,13,15,23H,4,12,14,16H2,1-3H3.
What are the key properties of methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate?
methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate has a molecular weight of 481.64 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate is sourced from PubChem (CID 68616484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).