N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide

C23H20ClN3O2S — CID 22780809

IUPACN-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
SMILESCC(Sc1ccc(NC(=O)/C=C/c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C23H20ClN3O2S/c1-16(23(29)27-21-13-8-18(24)15-25-21)30-20-11-9-19(10-12-20)26-22(28)14-7-17-5-3-2-4-6-17/h2-16H,1H3,(H,26,28)(H,25,27,29)/b14-7+
InChIKeyMFITWDKQIITJOS-VGOFMYFVSA-N
MW437.95 g/mol
LogP5.51
Rot. Bonds7

About N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide

N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide (PubChem CID 22780809) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
PubChem CID22780809
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
SMILESCC(Sc1ccc(NC(=O)/C=C/c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C23H20ClN3O2S/c1-16(23(29)27-21-13-8-18(24)15-25-21)30-20-11-9-19(10-12-20)26-22(28)14-7-17-5-3-2-4-6-17/h2-16H,1H3,(H,26,28)(H,25,27,29)/b14-7+
InChIKeyMFITWDKQIITJOS-VGOFMYFVSA-N
XLogP5.51
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23096785
N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22776696
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22778143
2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 23098069
N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22781995
N-(3-chloro-4-fluorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901803
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23100533
2-(4-acetamidophenyl)sulfanyl-N-(5-phenyl-2-pyridinyl)propanamide
CID 55951430
N-(5-chloro-2-pyridinyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
CID 23095622
N-(4-bromophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901798
N-[(Z)-3-[4-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19715342
(2R)-N-(5-chloro-2-pyridinyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 2536471

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide (CID 22780809) is N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide is CC(Sc1ccc(NC(=O)/C=C/c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The InChIKey is MFITWDKQIITJOS-VGOFMYFVSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-16(23(29)27-21-13-8-18(24)15-25-21)30-20-11-9-19(10-12-20)26-22(28)14-7-17-5-3-2-4-6-17/h2-16H,1H3,(H,26,28)(H,25,27,29)/b14-7+.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide has a molecular weight of 437.95 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 22780809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).