5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide

C12H14BrNOS — CID 47437025

IUPAC5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCC1CC=CCC1)c1ccc(Br)s1
InChIInChI=1S/C12H14BrNOS/c13-11-7-6-10(16-11)12(15)14-8-9-4-2-1-3-5-9/h1-2,6-7,9H,3-5,8H2,(H,14,15)
InChIKeyCHGUEQIKBOAHQP-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.60
Rot. Bonds3

About 5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide

5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide (PubChem CID 47437025) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide
PubChem CID47437025
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCC1CC=CCC1)c1ccc(Br)s1
InChIInChI=1S/C12H14BrNOS/c13-11-7-6-10(16-11)12(15)14-8-9-4-2-1-3-5-9/h1-2,6-7,9H,3-5,8H2,(H,14,15)
InChIKeyCHGUEQIKBOAHQP-UHFFFAOYSA-N
XLogP3.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.60
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 5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide (CID 47437025) is 5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide is O=C(NCC1CC=CCC1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide?
The InChIKey is CHGUEQIKBOAHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c13-11-7-6-10(16-11)12(15)14-8-9-4-2-1-3-5-9/h1-2,6-7,9H,3-5,8H2,(H,14,15).
What are the key properties of 5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide?
5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide has a molecular weight of 300.22 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 47437025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).