3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide

C11H13BrN2O2S — CID 47220351

IUPAC3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide
SMILESO=C(NCCNC(=O)C1CC1)c1sccc1Br
InChIInChI=1S/C11H13BrN2O2S/c12-8-3-6-17-9(8)11(16)14-5-4-13-10(15)7-1-2-7/h3,6-7H,1-2,4-5H2,(H,13,15)(H,14,16)
InChIKeyDBRZAEADQYCODW-UHFFFAOYSA-N
MW317.21 g/mol
LogP1.77
Rot. Bonds5

About 3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide

3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide (PubChem CID 47220351) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide
PubChem CID47220351
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide
SMILESO=C(NCCNC(=O)C1CC1)c1sccc1Br
InChIInChI=1S/C11H13BrN2O2S/c12-8-3-6-17-9(8)11(16)14-5-4-13-10(15)7-1-2-7/h3,6-7H,1-2,4-5H2,(H,13,15)(H,14,16)
InChIKeyDBRZAEADQYCODW-UHFFFAOYSA-N
XLogP1.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide 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 3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide (CID 47220351) is 3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide is O=C(NCCNC(=O)C1CC1)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide?
The InChIKey is DBRZAEADQYCODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c12-8-3-6-17-9(8)11(16)14-5-4-13-10(15)7-1-2-7/h3,6-7H,1-2,4-5H2,(H,13,15)(H,14,16).
What are the key properties of 3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide?
3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 317.21 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 47220351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).