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

C15H14N2O4S — CID 2767928

IUPACmethyl 3-[2-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate
SMILESC=CCNC(=O)C(=O)c1cccn1-c1ccsc1C(=O)OC
InChIInChI=1S/C15H14N2O4S/c1-3-7-16-14(19)12(18)10-5-4-8-17(10)11-6-9-22-13(11)15(20)21-2/h3-6,8-9H,1,7H2,2H3,(H,16,19)
InChIKeyVSFCCJLQPAKHNU-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.81
Rot. Bonds6

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

methyl 3-[2-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate (PubChem CID 2767928) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is methyl 3-[2-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate
PubChem CID2767928
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Namemethyl 3-[2-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate
SMILESC=CCNC(=O)C(=O)c1cccn1-c1ccsc1C(=O)OC
InChIInChI=1S/C15H14N2O4S/c1-3-7-16-14(19)12(18)10-5-4-8-17(10)11-6-9-22-13(11)15(20)21-2/h3-6,8-9H,1,7H2,2H3,(H,16,19)
InChIKeyVSFCCJLQPAKHNU-UHFFFAOYSA-N
XLogP1.81
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate (CID 2767928) is methyl 3-[2-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate is C=CCNC(=O)C(=O)c1cccn1-c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[2-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate?
The InChIKey is VSFCCJLQPAKHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-3-7-16-14(19)12(18)10-5-4-8-17(10)11-6-9-22-13(11)15(20)21-2/h3-6,8-9H,1,7H2,2H3,(H,16,19).
What are the key properties of methyl 3-[2-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate?
methyl 3-[2-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate has a molecular weight of 318.35 g/mol, XLogP of 1.81, 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-(prop-2-enylamino)acetyl]pyrrol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 2767928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).