methyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate

C15H16N2O4S — CID 2767927

IUPACmethyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate
SMILESCCCNC(=O)C(=O)c1cccn1-c1ccsc1C(=O)OC
InChIInChI=1S/C15H16N2O4S/c1-3-7-16-14(19)12(18)10-5-4-8-17(10)11-6-9-22-13(11)15(20)21-2/h4-6,8-9H,3,7H2,1-2H3,(H,16,19)
InChIKeyLKLAUXHRCOVTMM-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.03
Rot. Bonds6

About methyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate

methyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate (PubChem CID 2767927) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate
PubChem CID2767927
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Namemethyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate
SMILESCCCNC(=O)C(=O)c1cccn1-c1ccsc1C(=O)OC
InChIInChI=1S/C15H16N2O4S/c1-3-7-16-14(19)12(18)10-5-4-8-17(10)11-6-9-22-13(11)15(20)21-2/h4-6,8-9H,3,7H2,1-2H3,(H,16,19)
InChIKeyLKLAUXHRCOVTMM-UHFFFAOYSA-N
XLogP2.03
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate (CID 2767927) is methyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate is CCCNC(=O)C(=O)c1cccn1-c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate?
The InChIKey is LKLAUXHRCOVTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-3-7-16-14(19)12(18)10-5-4-8-17(10)11-6-9-22-13(11)15(20)21-2/h4-6,8-9H,3,7H2,1-2H3,(H,16,19).
What are the key properties of methyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate?
methyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-oxo-2-(propylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 2767927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).