(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide

C11H14BrNO2S — CID 115410076

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide
SMILESCC(C)CONC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C11H14BrNO2S/c1-8(2)7-15-13-11(14)6-4-9-3-5-10(12)16-9/h3-6,8H,7H2,1-2H3,(H,13,14)/b6-4+
InChIKeyXLUPBIGEAHHWQO-GQCTYLIASA-N
MW304.21 g/mol
LogP3.23
Rot. Bonds5

About (E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide (PubChem CID 115410076) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide
PubChem CID115410076
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide
SMILESCC(C)CONC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C11H14BrNO2S/c1-8(2)7-15-13-11(14)6-4-9-3-5-10(12)16-9/h3-6,8H,7H2,1-2H3,(H,13,14)/b6-4+
InChIKeyXLUPBIGEAHHWQO-GQCTYLIASA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide
CID 102914567
3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252920
5-bromo-N-(2-methylpropoxy)thiophene-2-carboxamide
CID 115409767
4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide
CID 115410320
6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid
CID 77024820
(E)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 43236333
(E)-3-(5-bromothiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 9442219
(E)-3-(5-bromothiophen-2-yl)-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39498177
(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
cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 70627909
2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 61263021

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide (CID 115410076) is (E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide is CC(C)CONC(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide?
The InChIKey is XLUPBIGEAHHWQO-GQCTYLIASA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-8(2)7-15-13-11(14)6-4-9-3-5-10(12)16-9/h3-6,8H,7H2,1-2H3,(H,13,14)/b6-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide has a molecular weight of 304.21 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide is sourced from PubChem (CID 115410076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).