(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide

C17H10BrN3O2S — CID 144671761

IUPAC(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)n1)C(=O)Nc1ccc2c(c1)S(=O)C=C2
InChIInChI=1S/C17H10BrN3O2S/c18-16-3-1-2-13(20-16)8-12(10-19)17(22)21-14-5-4-11-6-7-24(23)15(11)9-14/h1-9H,(H,21,22)/b12-8+
InChIKeySGINWBJMQLRBMM-XYOKQWHBSA-N
MW400.26 g/mol
LogP3.48
Rot. Bonds3

About (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide (PubChem CID 144671761) has the molecular formula C17H10BrN3O2S and a molecular weight of 400.26 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide
PubChem CID144671761
Molecular FormulaC17H10BrN3O2S
Molecular Weight400.26 g/mol
Exact Mass398.97
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)n1)C(=O)Nc1ccc2c(c1)S(=O)C=C2
InChIInChI=1S/C17H10BrN3O2S/c18-16-3-1-2-13(20-16)8-12(10-19)17(22)21-14-5-4-11-6-7-24(23)15(11)9-14/h1-9H,(H,21,22)/b12-8+
InChIKeySGINWBJMQLRBMM-XYOKQWHBSA-N
XLogP3.48
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 24992579
N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 91226676
(E)-N-(3-chlorophenyl)-2-cyano-3-pyridin-2-ylprop-2-enamide
CID 29021882
3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 3362257
3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide
CID 87170255
3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 90986007
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410
N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454
N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2790438
(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129765
N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 5244228

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide (CID 144671761) is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide is N#C/C(=C\c1cccc(Br)n1)C(=O)Nc1ccc2c(c1)S(=O)C=C2.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide?
The InChIKey is SGINWBJMQLRBMM-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H10BrN3O2S/c18-16-3-1-2-13(20-16)8-12(10-19)17(22)21-14-5-4-11-6-7-24(23)15(11)9-14/h1-9H,(H,21,22)/b12-8+.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide?
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide has a molecular weight of 400.26 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide is sourced from PubChem (CID 144671761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).