CID 161116119

C20H19Cl3N3OSe — CID 161116119

IUPAC—
SMILESCc1cccc(NC([Se])=NC(NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1C
InChIInChI=1S/C20H19Cl3N3OSe/c1-13-7-6-10-16(14(13)2)24-19(28)26-18(20(21,22)23)25-17(27)12-11-15-8-4-3-5-9-15/h3-12,18H,1-2H3,(H,24,26)(H,25,27)/b12-11+
InChIKeyLRWAUSAAOKUJPE-VAWYXSNFSA-N
MW502.71 g/mol
LogP4.77
Rot. Bonds5

About CID 161116119

CID 161116119 (PubChem CID 161116119) has the molecular formula C20H19Cl3N3OSe and a molecular weight of 502.71 g/mol.

Molecular Properties

Compound NameCID 161116119
PubChem CID161116119
Molecular FormulaC20H19Cl3N3OSe
Molecular Weight502.71 g/mol
Exact Mass501.98
IUPAC Name—
SMILESCc1cccc(NC([Se])=NC(NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1C
InChIInChI=1S/C20H19Cl3N3OSe/c1-13-7-6-10-16(14(13)2)24-19(28)26-18(20(21,22)23)25-17(27)12-11-15-8-4-3-5-9-15/h3-12,18H,1-2H3,(H,24,26)(H,25,27)/b12-11+
InChIKeyLRWAUSAAOKUJPE-VAWYXSNFSA-N
XLogP4.77
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.71
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
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[N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate
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4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134061980
N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875130
(E)-N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875131
(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 25493927
(E)-N-[4,5-dimethyl-2-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-phenylprop-2-enamide
CID 14597871
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683

Frequently Asked Questions

What is the IUPAC name of CID 161116119?
The IUPAC name of CID 161116119 (CID 161116119) is not available.
What is the SMILES notation for CID 161116119?
The canonical SMILES for CID 161116119 is Cc1cccc(NC([Se])=NC(NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1C.
What is the InChIKey of CID 161116119?
The InChIKey is LRWAUSAAOKUJPE-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H19Cl3N3OSe/c1-13-7-6-10-16(14(13)2)24-19(28)26-18(20(21,22)23)25-17(27)12-11-15-8-4-3-5-9-15/h3-12,18H,1-2H3,(H,24,26)(H,25,27)/b12-11+.
What are the key properties of CID 161116119?
CID 161116119 has a molecular weight of 502.71 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161116119 is sourced from PubChem (CID 161116119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).