methyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate

C17H15NO3S — CID 10448289

IUPACmethyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(OC)cc2)c1-n1cccc1
InChIInChI=1S/C17H15NO3S/c1-20-13-7-5-12(6-8-13)14-11-22-16(17(19)21-2)15(14)18-9-3-4-10-18/h3-11H,1-2H3
InChIKeyQUQCOCILOHLKLE-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.00
Rot. Bonds4

About methyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate

methyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate (PubChem CID 10448289) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate
PubChem CID10448289
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Namemethyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(OC)cc2)c1-n1cccc1
InChIInChI=1S/C17H15NO3S/c1-20-13-7-5-12(6-8-13)14-11-22-16(17(19)21-2)15(14)18-9-3-4-10-18/h3-11H,1-2H3
InChIKeyQUQCOCILOHLKLE-UHFFFAOYSA-N
XLogP4.00
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyphenyl)-4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 53002095
N-(2-methoxyphenyl)-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide
CID 53002042
4-(4-chlorophenyl)-N-(2-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 53002190
N-ethyl-4-(4-fluorophenyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 53002168
[(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate
CID 167797721
methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate
CID 75466311
N-[4-(dimethylamino)phenyl]-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide
CID 53002048
4-(4-methylphenyl)-N-pentyl-3-pyrrol-1-ylthiophene-2-carboxamide
CID 53002123
methyl 3-hydroxy-4-phenylthiophene-2-carboxylate
CID 54696198
4-(4-chlorophenyl)-N-(4-propan-2-ylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 53002189
N-(2,3-dimethylphenyl)-4-phenyl-3-pyrrol-1-ylthiophene-2-carboxamide
CID 53002036
4-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 50928180

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate?
The IUPAC name of methyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate (CID 10448289) is methyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate is COC(=O)c1scc(-c2ccc(OC)cc2)c1-n1cccc1.
What is the InChIKey of methyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate?
The InChIKey is QUQCOCILOHLKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-20-13-7-5-12(6-8-13)14-11-22-16(17(19)21-2)15(14)18-9-3-4-10-18/h3-11H,1-2H3.
What are the key properties of methyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate?
methyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 10448289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).