(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane

C19H22BrN3OS — CID 160654780

IUPAC(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane
SMILESC.CC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1.S
InChIInChI=1S/C18H16BrN3O.CH4.H2S/c1-2-16(13-7-4-3-5-8-13)22-18(23)14(12-20)11-15-9-6-10-17(19)21-15;;/h3-11,16H,2H2,1H3,(H,22,23);1H4;1H2/b14-11+;;/t16-;;/m0../s1
InChIKeyRKXAINWSKMLZLX-PEABKSMSSA-N
MW420.38 g/mol
LogP4.77
Rot. Bonds5

About (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane (PubChem CID 160654780) has the molecular formula C19H22BrN3OS and a molecular weight of 420.38 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane
PubChem CID160654780
Molecular FormulaC19H22BrN3OS
Molecular Weight420.38 g/mol
Exact Mass419.07
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane
SMILESC.CC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1.S
InChIInChI=1S/C18H16BrN3O.CH4.H2S/c1-2-16(13-7-4-3-5-8-13)22-18(23)14(12-20)11-15-9-6-10-17(19)21-15;;/h3-11,16H,2H2,1H3,(H,22,23);1H4;1H2/b14-11+;;/t16-;;/m0../s1
InChIKeyRKXAINWSKMLZLX-PEABKSMSSA-N
XLogP4.77
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (4S)-4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-4-phenylbutanoate
CID 89014726
[2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate
CID 59578749
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide
CID 88569314
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane
CID 157496918
(E)-2-cyano-3-(6-iodo-2-pyridinyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 88571631
(Z)-2-cyano-N-(1-phenylpropyl)-3-(thiadiazol-4-yl)prop-2-enamide
CID 166405025
3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 90986007
N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 91226676
(E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 143606310
2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide
CID 123441763
2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid
CID 156654172
2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 66990023

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane (CID 160654780) is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane is C.CC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1.S.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane?
The InChIKey is RKXAINWSKMLZLX-PEABKSMSSA-N. The full InChI is InChI=1S/C18H16BrN3O.CH4.H2S/c1-2-16(13-7-4-3-5-8-13)22-18(23)14(12-20)11-15-9-6-10-17(19)21-15;;/h3-11,16H,2H2,1H3,(H,22,23);1H4;1H2/b14-11+;;/t16-;;/m0../s1.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane?
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane has a molecular weight of 420.38 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane is sourced from PubChem (CID 160654780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).