(Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide

C12H13BrN2OS — CID 98525290

IUPAC(Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide
SMILESCC[C@](C)(C#N)NC(=O)/C=C\c1csc(Br)c1
InChIInChI=1S/C12H13BrN2OS/c1-3-12(2,8-14)15-11(16)5-4-9-6-10(13)17-7-9/h4-7H,3H2,1-2H3,(H,15,16)/b5-4-/t12-/m1/s1
InChIKeyXDYILSYDTUNVDG-QMAVJUDZSA-N
MW313.22 g/mol
LogP3.33
Rot. Bonds4

About (Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide

(Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide (PubChem CID 98525290) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is (Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide
PubChem CID98525290
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name(Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide
SMILESCC[C@](C)(C#N)NC(=O)/C=C\c1csc(Br)c1
InChIInChI=1S/C12H13BrN2OS/c1-3-12(2,8-14)15-11(16)5-4-9-6-10(13)17-7-9/h4-7H,3H2,1-2H3,(H,15,16)/b5-4-/t12-/m1/s1
InChIKeyXDYILSYDTUNVDG-QMAVJUDZSA-N
XLogP3.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.33
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

3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 111539374
(E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide
CID 86960833
(E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 110002244
(E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide
CID 47128956
(E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide
CID 75407495
5-bromo-N-(2-cyanobutan-2-yl)-2-hydroxybenzamide
CID 113339798
3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide
CID 71875706
3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 77046773
N-(2-cyanobutan-2-yl)heptanamide
CID 115599534
N-(2-cyanobutan-2-yl)-3-methylbenzamide
CID 51089539
N-(2-cyanobutan-2-yl)-2-thiophen-3-ylacetamide
CID 61118996
N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 62401997

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide?
The IUPAC name of (Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide (CID 98525290) is (Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide is CC[C@](C)(C#N)NC(=O)/C=C\c1csc(Br)c1.
What is the InChIKey of (Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide?
The InChIKey is XDYILSYDTUNVDG-QMAVJUDZSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-3-12(2,8-14)15-11(16)5-4-9-6-10(13)17-7-9/h4-7H,3H2,1-2H3,(H,15,16)/b5-4-/t12-/m1/s1.
What are the key properties of (Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide?
(Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide has a molecular weight of 313.22 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromothiophen-3-yl)-N-[(2R)-2-cyanobutan-2-yl]prop-2-enamide is sourced from PubChem (CID 98525290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).