ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid

C26H24O4S2 — CID 161205106

IUPACethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)c(C)s1.Cc1sc(C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C14H14O2S.C12H10O2S/c1-3-16-14(15)13-9-12(10(2)17-13)11-7-5-4-6-8-11;1-8-10(7-11(15-8)12(13)14)9-5-3-2-4-6-9/h4-9H,3H2,1-2H3;2-7H,1H3,(H,13,14)
InChIKeyUVMMFQVVZXVQEK-UHFFFAOYSA-N
MW464.61 g/mol
LogP7.32
Rot. Bonds5

About ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid

ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid (PubChem CID 161205106) has the molecular formula C26H24O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid
PubChem CID161205106
Molecular FormulaC26H24O4S2
Molecular Weight464.61 g/mol
Exact Mass464.11
IUPAC Nameethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)c(C)s1.Cc1sc(C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C14H14O2S.C12H10O2S/c1-3-16-14(15)13-9-12(10(2)17-13)11-7-5-4-6-8-11;1-8-10(7-11(15-8)12(13)14)9-5-3-2-4-6-9/h4-9H,3H2,1-2H3;2-7H,1H3,(H,13,14)
InChIKeyUVMMFQVVZXVQEK-UHFFFAOYSA-N
XLogP7.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate
CID 131954949
methyl 5-ethyl-4-phenylthiophene-2-carboxylate
CID 58438730
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CID 61310193
3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile
CID 154582063
4-(3-ethyl-4-methoxyphenyl)-5-methylthiophene-2-carboxylic acid
CID 94285195
methyl 4-phenyl-5-propylthiophene-2-carboxylate
CID 58438998
ethyl 2-amino-4-phenylthiophene-3-carboxylate;hydrochloride
CID 170911124
ethyl 1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 59986498
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CID 174703430
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid?
The IUPAC name of ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid (CID 161205106) is ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid?
The canonical SMILES for ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid is CCOC(=O)c1cc(-c2ccccc2)c(C)s1.Cc1sc(C(=O)O)cc1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid?
The InChIKey is UVMMFQVVZXVQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S.C12H10O2S/c1-3-16-14(15)13-9-12(10(2)17-13)11-7-5-4-6-8-11;1-8-10(7-11(15-8)12(13)14)9-5-3-2-4-6-9/h4-9H,3H2,1-2H3;2-7H,1H3,(H,13,14).
What are the key properties of ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid?
ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid has a molecular weight of 464.61 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 161205106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).