(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane

C21H22BrN3OS — CID 157496918

IUPAC(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane
SMILESN#C/C(=C\c1cccc(Br)n1)C(=O)N[C@H](c1ccccc1)C1CCCC1.S
InChIInChI=1S/C21H20BrN3O.H2S/c22-19-12-6-11-18(24-19)13-17(14-23)21(26)25-20(16-9-4-5-10-16)15-7-2-1-3-8-15;/h1-3,6-8,11-13,16,20H,4-5,9-10H2,(H,25,26);1H2/b17-13+;/t20-;/m1./s1
InChIKeyBXYFPPLMJHNZMK-VWLYRQFVSA-N
MW444.40 g/mol
LogP4.91
Rot. Bonds5

About (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane (PubChem CID 157496918) has the molecular formula C21H22BrN3OS and a molecular weight of 444.40 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane
PubChem CID157496918
Molecular FormulaC21H22BrN3OS
Molecular Weight444.40 g/mol
Exact Mass443.07
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane
SMILESN#C/C(=C\c1cccc(Br)n1)C(=O)N[C@H](c1ccccc1)C1CCCC1.S
InChIInChI=1S/C21H20BrN3O.H2S/c22-19-12-6-11-18(24-19)13-17(14-23)21(26)25-20(16-9-4-5-10-16)15-7-2-1-3-8-15;/h1-3,6-8,11-13,16,20H,4-5,9-10H2,(H,25,26);1H2/b17-13+;/t20-;/m1./s1
InChIKeyBXYFPPLMJHNZMK-VWLYRQFVSA-N
XLogP4.91
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.91
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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Launch Full Analysis

Related Compounds

[6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate
CID 58985893
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane
CID 160654780
[cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate
CID 123618976
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide
CID 143552857
methyl (4S)-4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-4-phenylbutanoate
CID 89014726
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide
CID 118559683
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
[2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate
CID 59578749
2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 66989908
2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide
CID 66989580
(E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 143606310

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane (CID 157496918) is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane is N#C/C(=C\c1cccc(Br)n1)C(=O)N[C@H](c1ccccc1)C1CCCC1.S.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane?
The InChIKey is BXYFPPLMJHNZMK-VWLYRQFVSA-N. The full InChI is InChI=1S/C21H20BrN3O.H2S/c22-19-12-6-11-18(24-19)13-17(14-23)21(26)25-20(16-9-4-5-10-16)15-7-2-1-3-8-15;/h1-3,6-8,11-13,16,20H,4-5,9-10H2,(H,25,26);1H2/b17-13+;/t20-;/m1./s1.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane?
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane has a molecular weight of 444.40 g/mol, XLogP of 4.91, 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-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane is sourced from PubChem (CID 157496918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).