N-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide

C16H14Br2N2O2S — CID 55977690

IUPACN-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide
SMILESO=C(/C=C/c1ccc(Br)s1)NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H14Br2N2O2S/c17-11-1-3-12(4-2-11)20-16(22)9-10-19-15(21)8-6-13-5-7-14(18)23-13/h1-8H,9-10H2,(H,19,21)(H,20,22)/b8-6+
InChIKeyLCIUYRVLEABDGO-SOFGYWHQSA-N
MW458.18 g/mol
LogP4.43
Rot. Bonds6

About N-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide

N-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide (PubChem CID 55977690) has the molecular formula C16H14Br2N2O2S and a molecular weight of 458.18 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide
PubChem CID55977690
Molecular FormulaC16H14Br2N2O2S
Molecular Weight458.18 g/mol
Exact Mass455.91
IUPAC NameN-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide
SMILESO=C(/C=C/c1ccc(Br)s1)NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H14Br2N2O2S/c17-11-1-3-12(4-2-11)20-16(22)9-10-19-15(21)8-6-13-5-7-14(18)23-13/h1-8H,9-10H2,(H,19,21)(H,20,22)/b8-6+
InChIKeyLCIUYRVLEABDGO-SOFGYWHQSA-N
XLogP4.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.18
LogP ≤ 54.43
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
6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid
CID 77024820
(E)-N-(2-bromoprop-2-enyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 47439352
N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 76858426
(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide
CID 102914567
(E)-N-(3-bromophenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 129245252
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(methylamino)butanamide;hydrochloride
CID 119739124
4-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]ethoxy]-N-hydroxybenzamide
CID 87108893
(E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
CID 55969929
N-(4-bromophenyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide
CID 4075609
(E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 51148126
3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide
CID 71995117

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide?
The IUPAC name of N-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide (CID 55977690) is N-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide is O=C(/C=C/c1ccc(Br)s1)NCCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide?
The InChIKey is LCIUYRVLEABDGO-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H14Br2N2O2S/c17-11-1-3-12(4-2-11)20-16(22)9-10-19-15(21)8-6-13-5-7-14(18)23-13/h1-8H,9-10H2,(H,19,21)(H,20,22)/b8-6+.
What are the key properties of N-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide?
N-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide has a molecular weight of 458.18 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 55977690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).