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

C19H18FNO2S — CID 776427

IUPACethyl 2-(2,5-dimethylpyrrol-1-yl)-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1-n1c(C)ccc1C
InChIInChI=1S/C19H18FNO2S/c1-4-23-19(22)17-16(14-7-9-15(20)10-8-14)11-24-18(17)21-12(2)5-6-13(21)3/h5-11H,4H2,1-3H3
InChIKeyOBYYTJYURDKIDM-UHFFFAOYSA-N
MW343.42 g/mol
LogP5.14
Rot. Bonds4

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

ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 776427) has the molecular formula C19H18FNO2S and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethylpyrrol-1-yl)-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID776427
Molecular FormulaC19H18FNO2S
Molecular Weight343.42 g/mol
Exact Mass343.10
IUPAC Nameethyl 2-(2,5-dimethylpyrrol-1-yl)-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1-n1c(C)ccc1C
InChIInChI=1S/C19H18FNO2S/c1-4-23-19(22)17-16(14-7-9-15(20)10-8-14)11-24-18(17)21-12(2)5-6-13(21)3/h5-11H,4H2,1-3H3
InChIKeyOBYYTJYURDKIDM-UHFFFAOYSA-N
XLogP5.14
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.42
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 776427) is ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-(4-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1-n1c(C)ccc1C.
What is the InChIKey of ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is OBYYTJYURDKIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2S/c1-4-23-19(22)17-16(14-7-9-15(20)10-8-14)11-24-18(17)21-12(2)5-6-13(21)3/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-(4-fluorophenyl)thiophene-3-carboxylate?
ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 776427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).