methyl 3-{2-[(allylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate

C14H14N2O3S — CID 3739207

IUPACmethyl 3-[2-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)C1=C(C=CS1)N2C=CC=C2C(=O)NCC=C
InChIInChI=1S/C14H14N2O3S/c1-3-7-15-13(17)11-5-4-8-16(11)10-6-9-20-12(10)14(18)19-2/h3-6,8-9H,1,7H2,2H3,(H,15,17)
InChIKeyRZSPECGWCQSHTJ-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.40
Rot. Bonds6

About methyl 3-{2-[(allylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate

methyl 3-{2-[(allylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate (PubChem CID 3739207) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is methyl 3-[2-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-{2-[(allylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate
PubChem CID3739207
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Namemethyl 3-[2-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)C1=C(C=CS1)N2C=CC=C2C(=O)NCC=C
InChIInChI=1S/C14H14N2O3S/c1-3-7-15-13(17)11-5-4-8-16(11)10-6-9-20-12(10)14(18)19-2/h3-6,8-9H,1,7H2,2H3,(H,15,17)
InChIKeyRZSPECGWCQSHTJ-UHFFFAOYSA-N
XLogP2.40
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity389

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-{2-[(allylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-{2-[(allylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate?
The IUPAC name of methyl 3-{2-[(allylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate (CID 3739207) is methyl 3-[2-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-{2-[(allylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate?
The canonical SMILES for methyl 3-{2-[(allylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate is COC(=O)C1=C(C=CS1)N2C=CC=C2C(=O)NCC=C.
What is the InChIKey of methyl 3-{2-[(allylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate?
The InChIKey is RZSPECGWCQSHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-3-7-15-13(17)11-5-4-8-16(11)10-6-9-20-12(10)14(18)19-2/h3-6,8-9H,1,7H2,2H3,(H,15,17).
What are the key properties of methyl 3-{2-[(allylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate?
methyl 3-{2-[(allylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate has a molecular weight of 290.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-{2-[(allylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate is sourced from PubChem (CID 3739207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).