(E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide

C14H10Cl2N2OS — CID 170876723

IUPAC(E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide
SMILESNC(=O)/C=C/c1cccnc1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H10Cl2N2OS/c15-10-4-5-12(11(16)8-10)20-14-9(2-1-7-18-14)3-6-13(17)19/h1-8H,(H2,17,19)/b6-3+
InChIKeyFKMCNIUZEUFLIH-ZZXKWVIFSA-N
MW325.22 g/mol
LogP4.04
Rot. Bonds4

About (E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide

(E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide (PubChem CID 170876723) has the molecular formula C14H10Cl2N2OS and a molecular weight of 325.22 g/mol. Its IUPAC name is (E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide
PubChem CID170876723
Molecular FormulaC14H10Cl2N2OS
Molecular Weight325.22 g/mol
Exact Mass323.99
IUPAC Name(E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide
SMILESNC(=O)/C=C/c1cccnc1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H10Cl2N2OS/c15-10-4-5-12(11(16)8-10)20-14-9(2-1-7-18-14)3-6-13(17)19/h1-8H,(H2,17,19)/b6-3+
InChIKeyFKMCNIUZEUFLIH-ZZXKWVIFSA-N
XLogP4.04
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide (CID 170876723) is (E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide is NC(=O)/C=C/c1cccnc1Sc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide?
The InChIKey is FKMCNIUZEUFLIH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H10Cl2N2OS/c15-10-4-5-12(11(16)8-10)20-14-9(2-1-7-18-14)3-6-13(17)19/h1-8H,(H2,17,19)/b6-3+.
What are the key properties of (E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide?
(E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide has a molecular weight of 325.22 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 170876723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).