(E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide

C14H14BrNO2S — CID 86960833

IUPAC(E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide
SMILESCc1cc(CNC(=O)/C=C/c2csc(Br)c2)c(C)o1
InChIInChI=1S/C14H14BrNO2S/c1-9-5-12(10(2)18-9)7-16-14(17)4-3-11-6-13(15)19-8-11/h3-6,8H,7H2,1-2H3,(H,16,17)/b4-3+
InChIKeyNJXIBLBDBLZMQM-ONEGZZNKSA-N
MW340.24 g/mol
LogP4.05
Rot. Bonds4

About (E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide

(E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide (PubChem CID 86960833) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide
PubChem CID86960833
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name(E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide
SMILESCc1cc(CNC(=O)/C=C/c2csc(Br)c2)c(C)o1
InChIInChI=1S/C14H14BrNO2S/c1-9-5-12(10(2)18-9)7-16-14(17)4-3-11-6-13(15)19-8-11/h3-6,8H,7H2,1-2H3,(H,16,17)/b4-3+
InChIKeyNJXIBLBDBLZMQM-ONEGZZNKSA-N
XLogP4.05
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 86950496
N-[(2,5-dimethylfuran-3-yl)methyl]-3-phenylprop-2-enamide
CID 71960718
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 71807011
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 86950525
3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 111539374
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 86951546
3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033763
(Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide
CID 98525290
N'-[(2,5-dimethylfuran-3-yl)methyl]-N-propyloxamide
CID 90536222
N-[(2,5-dimethylfuran-3-yl)methyl]cyclopropanecarboxamide
CID 90536003
2-(4-bromophenyl)-N-[(2,5-dimethylfuran-3-yl)methyl]-2-methylpropanamide
CID 86950563
(E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide
CID 86960799

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide (CID 86960833) is (E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide is Cc1cc(CNC(=O)/C=C/c2csc(Br)c2)c(C)o1.
What is the InChIKey of (E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide?
The InChIKey is NJXIBLBDBLZMQM-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-9-5-12(10(2)18-9)7-16-14(17)4-3-11-6-13(15)19-8-11/h3-6,8H,7H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide?
(E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide has a molecular weight of 340.24 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 86960833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).