2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide

C8H6BrN5OS — CID 67922310

IUPAC2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide
SMILESC=C(C(=O)Nc1nn[nH]n1)c1ccc(Br)s1
InChIInChI=1S/C8H6BrN5OS/c1-4(5-2-3-6(9)16-5)7(15)10-8-11-13-14-12-8/h2-3H,1H2,(H2,10,11,12,13,14,15)
InChIKeyQCBKMKIAAVPDBK-UHFFFAOYSA-N
MW300.14 g/mol
LogP1.68
Rot. Bonds3

About 2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide

2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide (PubChem CID 67922310) has the molecular formula C8H6BrN5OS and a molecular weight of 300.14 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide
PubChem CID67922310
Molecular FormulaC8H6BrN5OS
Molecular Weight300.14 g/mol
Exact Mass298.95
IUPAC Name2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide
SMILESC=C(C(=O)Nc1nn[nH]n1)c1ccc(Br)s1
InChIInChI=1S/C8H6BrN5OS/c1-4(5-2-3-6(9)16-5)7(15)10-8-11-13-14-12-8/h2-3H,1H2,(H2,10,11,12,13,14,15)
InChIKeyQCBKMKIAAVPDBK-UHFFFAOYSA-N
XLogP1.68
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide?
The IUPAC name of 2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide (CID 67922310) is 2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide is C=C(C(=O)Nc1nn[nH]n1)c1ccc(Br)s1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide?
The InChIKey is QCBKMKIAAVPDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN5OS/c1-4(5-2-3-6(9)16-5)7(15)10-8-11-13-14-12-8/h2-3H,1H2,(H2,10,11,12,13,14,15).
What are the key properties of 2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide?
2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide has a molecular weight of 300.14 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-N-(2H-tetrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 67922310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).