(E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide

C15H13BrFNOS — CID 55742689

IUPAC(E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
SMILESCN(Cc1cc(Br)cs1)C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C15H13BrFNOS/c1-18(9-14-8-12(16)10-20-14)15(19)6-5-11-3-2-4-13(17)7-11/h2-8,10H,9H2,1H3/b6-5+
InChIKeySTFOODVRZCMOST-AATRIKPKSA-N
MW354.24 g/mol
LogP4.32
Rot. Bonds4

About (E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide

(E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide (PubChem CID 55742689) has the molecular formula C15H13BrFNOS and a molecular weight of 354.24 g/mol. Its IUPAC name is (E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
PubChem CID55742689
Molecular FormulaC15H13BrFNOS
Molecular Weight354.24 g/mol
Exact Mass352.99
IUPAC Name(E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
SMILESCN(Cc1cc(Br)cs1)C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C15H13BrFNOS/c1-18(9-14-8-12(16)10-20-14)15(19)6-5-11-3-2-4-13(17)7-11/h2-8,10H,9H2,1H3/b6-5+
InChIKeySTFOODVRZCMOST-AATRIKPKSA-N
XLogP4.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 78774303
3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid
CID 60989553
(2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide
CID 55028857
(Z)-3-(3-fluorophenyl)-N-methoxy-N-methylprop-2-enamide
CID 97305733
(E)-3-(3-fluorophenyl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide
CID 115759765
(E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
CID 135887307
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide
CID 47222468
N-[(4-bromothiophen-2-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 55963723
(E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78781520
N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine
CID 54942400
(E)-3-(3-fluorophenyl)-N-(4-hydroxyphenyl)-N-methylprop-2-enamide
CID 84554353
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60830344

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide (CID 55742689) is (E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide is CN(Cc1cc(Br)cs1)C(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of (E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide?
The InChIKey is STFOODVRZCMOST-AATRIKPKSA-N. The full InChI is InChI=1S/C15H13BrFNOS/c1-18(9-14-8-12(16)10-20-14)15(19)6-5-11-3-2-4-13(17)7-11/h2-8,10H,9H2,1H3/b6-5+.
What are the key properties of (E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide?
(E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide has a molecular weight of 354.24 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 55742689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).