methyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate

C18H16N2O3S — CID 3847682

IUPACmethyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cccc1C(=O)NCc1ccccc1
InChIInChI=1S/C18H16N2O3S/c1-23-18(22)16-14(9-11-24-16)20-10-5-8-15(20)17(21)19-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,19,21)
InChIKeyBKQDTTQTEZQLJI-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.26
Rot. Bonds5

About methyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate

methyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate (PubChem CID 3847682) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate
PubChem CID3847682
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cccc1C(=O)NCc1ccccc1
InChIInChI=1S/C18H16N2O3S/c1-23-18(22)16-14(9-11-24-16)20-10-5-8-15(20)17(21)19-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,19,21)
InChIKeyBKQDTTQTEZQLJI-UHFFFAOYSA-N
XLogP3.26
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate (CID 3847682) is methyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-n1cccc1C(=O)NCc1ccccc1.
What is the InChIKey of methyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate?
The InChIKey is BKQDTTQTEZQLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-23-18(22)16-14(9-11-24-16)20-10-5-8-15(20)17(21)19-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,19,21).
What are the key properties of methyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate?
methyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(benzylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 3847682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).