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

C14H14N2O3S — CID 3739207

IUPACmethyl 3-[2-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate
SMILESC=CCNC(=O)c1cccn1-c1ccsc1C(=O)OC
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
LogP2.24
Rot. Bonds5

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

methyl 3-[2-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate (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-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate
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
SMILESC=CCNC(=O)c1cccn1-c1ccsc1C(=O)OC
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
XLogP2.24
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate (CID 3739207) is methyl 3-[2-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate is C=CCNC(=O)c1cccn1-c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[2-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate?
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-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate?
methyl 3-[2-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(prop-2-enylcarbamoyl)pyrrol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 3739207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).