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

C12H12N2O3S — CID 3739388

IUPACmethyl 3-[2-(methylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate
SMILESCNC(=O)c1cccn1-c1ccsc1C(=O)OC
InChIInChI=1S/C12H12N2O3S/c1-13-11(15)9-4-3-6-14(9)8-5-7-18-10(8)12(16)17-2/h3-7H,1-2H3,(H,13,15)
InChIKeyFFZGJXPHJKGRRR-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.68
Rot. Bonds3

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

methyl 3-[2-(methylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate (PubChem CID 3739388) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 3-[2-(methylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(methylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate
PubChem CID3739388
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl 3-[2-(methylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate
SMILESCNC(=O)c1cccn1-c1ccsc1C(=O)OC
InChIInChI=1S/C12H12N2O3S/c1-13-11(15)9-4-3-6-14(9)8-5-7-18-10(8)12(16)17-2/h3-7H,1-2H3,(H,13,15)
InChIKeyFFZGJXPHJKGRRR-UHFFFAOYSA-N
XLogP1.68
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(methylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(methylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate (CID 3739388) is methyl 3-[2-(methylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(methylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(methylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate is CNC(=O)c1cccn1-c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[2-(methylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate?
The InChIKey is FFZGJXPHJKGRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-13-11(15)9-4-3-6-14(9)8-5-7-18-10(8)12(16)17-2/h3-7H,1-2H3,(H,13,15).
What are the key properties of methyl 3-[2-(methylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate?
methyl 3-[2-(methylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(methylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 3739388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).