ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate

C21H23NO2S — CID 1177249

IUPACethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1-n1c(C)ccc1C
InChIInChI=1S/C21H23NO2S/c1-6-24-21(23)19-18(17-10-7-13(2)14(3)11-17)12-25-20(19)22-15(4)8-9-16(22)5/h7-12H,6H2,1-5H3
InChIKeyLGFHUBHBBGLHJT-UHFFFAOYSA-N
MW353.49 g/mol
LogP5.62
Rot. Bonds4

About ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate

ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate (PubChem CID 1177249) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
PubChem CID1177249
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Nameethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1-n1c(C)ccc1C
InChIInChI=1S/C21H23NO2S/c1-6-24-21(23)19-18(17-10-7-13(2)14(3)11-17)12-25-20(19)22-15(4)8-9-16(22)5/h7-12H,6H2,1-5H3
InChIKeyLGFHUBHBBGLHJT-UHFFFAOYSA-N
XLogP5.62
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 727598
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
ethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate
CID 23792522
ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate
CID 2388787
ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 804976
ethyl 4-(3,4-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 1009163
(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058283
trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058279
ethyl 4-(3,4-dimethylphenyl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate
CID 19187843
ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503622
ethyl 4-(3,4-dimethylphenyl)-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4074712
ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate
CID 71076033

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate (CID 1177249) is ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1-n1c(C)ccc1C.
What is the InChIKey of ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate?
The InChIKey is LGFHUBHBBGLHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-6-24-21(23)19-18(17-10-7-13(2)14(3)11-17)12-25-20(19)22-15(4)8-9-16(22)5/h7-12H,6H2,1-5H3.
What are the key properties of ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate?
ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 1177249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).