methyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate

C18H17NO2S — CID 1039861

IUPACmethyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1-n1c(C)ccc1C
InChIInChI=1S/C18H17NO2S/c1-12-9-10-13(2)19(12)17-16(18(20)21-3)15(11-22-17)14-7-5-4-6-8-14/h4-11H,1-3H3
InChIKeyPYBYOHUTUINPRE-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.61
Rot. Bonds3

About methyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate

methyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate (PubChem CID 1039861) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is methyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate
PubChem CID1039861
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1-n1c(C)ccc1C
InChIInChI=1S/C18H17NO2S/c1-12-9-10-13(2)19(12)17-16(18(20)21-3)15(11-22-17)14-7-5-4-6-8-14/h4-11H,1-3H3
InChIKeyPYBYOHUTUINPRE-UHFFFAOYSA-N
XLogP4.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate (CID 1039861) is methyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1-n1c(C)ccc1C.
What is the InChIKey of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate?
The InChIKey is PYBYOHUTUINPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-12-9-10-13(2)19(12)17-16(18(20)21-3)15(11-22-17)14-7-5-4-6-8-14/h4-11H,1-3H3.
What are the key properties of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate?
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethylpyrrol-1-yl)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1039861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).