(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide

C15H22BrNOS — CID 102914567

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide
SMILESCC(C)C(CNC(=O)/C=C/c1ccc(Br)s1)C(C)C
InChIInChI=1S/C15H22BrNOS/c1-10(2)13(11(3)4)9-17-15(18)8-6-12-5-7-14(16)19-12/h5-8,10-11,13H,9H2,1-4H3,(H,17,18)/b8-6+
InChIKeyHJFIKNISQAHRME-SOFGYWHQSA-N
MW344.32 g/mol
LogP4.57
Rot. Bonds6

About (E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide (PubChem CID 102914567) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide
PubChem CID102914567
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide
SMILESCC(C)C(CNC(=O)/C=C/c1ccc(Br)s1)C(C)C
InChIInChI=1S/C15H22BrNOS/c1-10(2)13(11(3)4)9-17-15(18)8-6-12-5-7-14(16)19-12/h5-8,10-11,13H,9H2,1-4H3,(H,17,18)/b8-6+
InChIKeyHJFIKNISQAHRME-SOFGYWHQSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 102914905
3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252920
(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
(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115410076
N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 77055780
(E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 103716625
(E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 24506380
N-[3-(5-bromothiophen-2-yl)prop-2-enyl]acetamide
CID 169466781
2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 61263021
(E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 55331312

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide (CID 102914567) is (E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide is CC(C)C(CNC(=O)/C=C/c1ccc(Br)s1)C(C)C.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide?
The InChIKey is HJFIKNISQAHRME-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-10(2)13(11(3)4)9-17-15(18)8-6-12-5-7-14(16)19-12/h5-8,10-11,13H,9H2,1-4H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide has a molecular weight of 344.32 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide is sourced from PubChem (CID 102914567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).