3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide

C11H10BrN3OS — CID 77021941

IUPAC3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)s1)NCc1ncc[nH]1
InChIInChI=1S/C11H10BrN3OS/c12-9-3-1-8(17-9)2-4-11(16)15-7-10-13-5-6-14-10/h1-6H,7H2,(H,13,14)(H,15,16)
InChIKeyCRONBPMGPPHJTL-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.56
Rot. Bonds4

About 3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide

3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide (PubChem CID 77021941) has the molecular formula C11H10BrN3OS and a molecular weight of 312.19 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
PubChem CID77021941
Molecular FormulaC11H10BrN3OS
Molecular Weight312.19 g/mol
Exact Mass310.97
IUPAC Name3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)s1)NCc1ncc[nH]1
InChIInChI=1S/C11H10BrN3OS/c12-9-3-1-8(17-9)2-4-11(16)15-7-10-13-5-6-14-10/h1-6H,7H2,(H,13,14)(H,15,16)
InChIKeyCRONBPMGPPHJTL-UHFFFAOYSA-N
XLogP2.56
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 9442219
(E)-N-(2-bromoprop-2-enyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 47439352
3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
CID 77022393
(E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide
CID 39501542
(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide
CID 102914567
(E)-3-(5-bromothiophen-2-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]prop-2-enamide
CID 55745505
3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide
CID 76931706
(E)-3-(2-bromophenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115649635
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
CID 77022025
3-(5-bromothiophen-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 76863683
(E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 51148126
N-(1H-benzimidazol-2-ylmethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 78910043

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide (CID 77021941) is 3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide is O=C(C=Cc1ccc(Br)s1)NCc1ncc[nH]1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide?
The InChIKey is CRONBPMGPPHJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS/c12-9-3-1-8(17-9)2-4-11(16)15-7-10-13-5-6-14-10/h1-6H,7H2,(H,13,14)(H,15,16).
What are the key properties of 3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide?
3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide has a molecular weight of 312.19 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 77021941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).