4-bromo-N-prop-2-enylthiophene-2-carboxamide

C8H8BrNOS — CID 2225431

IUPAC4-bromo-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1cc(Br)cs1
InChIInChI=1S/C8H8BrNOS/c1-2-3-10-8(11)7-4-6(9)5-12-7/h2,4-5H,1,3H2,(H,10,11)
InChIKeyCHAHFTRWYSRYDV-UHFFFAOYSA-N
MW246.13 g/mol
LogP2.43
Rot. Bonds3

About 4-bromo-N-prop-2-enylthiophene-2-carboxamide

4-bromo-N-prop-2-enylthiophene-2-carboxamide (PubChem CID 2225431) has the molecular formula C8H8BrNOS and a molecular weight of 246.13 g/mol. Its IUPAC name is 4-bromo-N-prop-2-enylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-prop-2-enylthiophene-2-carboxamide
PubChem CID2225431
Molecular FormulaC8H8BrNOS
Molecular Weight246.13 g/mol
Exact Mass244.95
IUPAC Name4-bromo-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1cc(Br)cs1
InChIInChI=1S/C8H8BrNOS/c1-2-3-10-8(11)7-4-6(9)5-12-7/h2,4-5H,1,3H2,(H,10,11)
InChIKeyCHAHFTRWYSRYDV-UHFFFAOYSA-N
XLogP2.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-bromo-N-prop-2-enylthiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-prop-2-enylthiophene-2-carboxamide (CID 2225431) is 4-bromo-N-prop-2-enylthiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-prop-2-enylthiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-prop-2-enylthiophene-2-carboxamide is C=CCNC(=O)c1cc(Br)cs1.
What is the InChIKey of 4-bromo-N-prop-2-enylthiophene-2-carboxamide?
The InChIKey is CHAHFTRWYSRYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNOS/c1-2-3-10-8(11)7-4-6(9)5-12-7/h2,4-5H,1,3H2,(H,10,11).
What are the key properties of 4-bromo-N-prop-2-enylthiophene-2-carboxamide?
4-bromo-N-prop-2-enylthiophene-2-carboxamide has a molecular weight of 246.13 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-prop-2-enylthiophene-2-carboxamide is sourced from PubChem (CID 2225431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).