N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

C14H12BrN3O2S — CID 2266166

IUPACN-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESNNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1
InChIInChI=1S/C14H12BrN3O2S/c15-10-5-3-9(4-6-10)8-11(13(19)18-16)17-14(20)12-2-1-7-21-12/h1-8H,16H2,(H,17,20)(H,18,19)/b11-8+
InChIKeyWFBCTDHOBSETFR-DHZHZOJOSA-N
MW366.24 g/mol
LogP2.27
Rot. Bonds4

About N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 2266166) has the molecular formula C14H12BrN3O2S and a molecular weight of 366.24 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID2266166
Molecular FormulaC14H12BrN3O2S
Molecular Weight366.24 g/mol
Exact Mass364.98
IUPAC NameN-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESNNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1
InChIInChI=1S/C14H12BrN3O2S/c15-10-5-3-9(4-6-10)8-11(13(19)18-16)17-14(20)12-2-1-7-21-12/h1-8H,16H2,(H,17,20)(H,18,19)/b11-8+
InChIKeyWFBCTDHOBSETFR-DHZHZOJOSA-N
XLogP2.27
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-benzoic acid N'-(thiophene-2-carbonyl)-hydrazide
CID 766481
2-Bromo-benzoic acid N'-(thiophene-2-carbonyl)-hydrazide
CID 809174
N'-[2-(4-bromophenyl)acetyl]thiophene-2-carbohydrazide
CID 4795272
N-[1-(hydrazinocarbonyl)-2-(2-thienyl)vinyl]benzamide
CID 1678442
Thiophene-2-carboxylic acid [2-(4-bromo-phenyl)-1-(2-hydroxy-ethylcarbamoyl)-vinyl]-amide
CID 1893230
N-[(E)-1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide
CID 1918497
(E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid
CID 2091084
2-bromo-N-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 4795170
N-{1-[(4-bromophenyl)methylene]-2-oxo-2-pyrrolidinylethyl}-2-thienylcarboxamid e
CID 5764750
N-[(Z)-1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 5344350
N-{2-(4-bromophenyl)-1-[(tert-butylamino)carbonyl]vinyl}-2-thiophenecarboxamide
CID 6015935
N-(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)thiophene-2-carboxamide
CID 53383741

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (CID 2266166) is N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is NNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1.
What is the InChIKey of N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is WFBCTDHOBSETFR-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H12BrN3O2S/c15-10-5-3-9(4-6-10)8-11(13(19)18-16)17-14(20)12-2-1-7-21-12/h1-8H,16H2,(H,17,20)(H,18,19)/b11-8+.
What are the key properties of N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 366.24 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2266166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).