N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide

C23H21N3OS — CID 122677689

IUPACN-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
SMILES[H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1C
InChIInChI=1S/C23H21N3OS/c1-16-15-18(28-22-9-4-3-8-20(22)23(27)25-2)11-12-19(16)21(24)13-10-17-7-5-6-14-26-17/h3-15,24H,1-2H3,(H,25,27)/b13-10+,24-21+
InChIKeyZWFWTXLKFWBKTE-NZJHPLKRSA-N
MW387.51 g/mol
LogP4.98
Rot. Bonds6

About N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide

N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide (PubChem CID 122677689) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
PubChem CID122677689
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC NameN-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
SMILES[H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1C
InChIInChI=1S/C23H21N3OS/c1-16-15-18(28-22-9-4-3-8-20(22)23(27)25-2)11-12-19(16)21(24)13-10-17-7-5-6-14-26-17/h3-15,24H,1-2H3,(H,25,27)/b13-10+,24-21+
InChIKeyZWFWTXLKFWBKTE-NZJHPLKRSA-N
XLogP4.98
TPSA65.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
CID 156642841
N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
CID 156642887
cyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate
CID 156642872
N-methyl-2-[[3-[(Z)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide;N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 162040435
N,5-dimethyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]aniline
CID 156809772
2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide
CID 169440748
N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-pyrazolo[4,3-b]pyridin-6-yl]sulfanyl]benzamide
CID 175999656
N-methyl-2-[[6-[(E)-2-pyridin-2-ylethenyl]-8H-carbazol-3-yl]sulfanyl]benzamide
CID 154020217
2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide
CID 131871370
2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide
CID 22978101
methyl 4-[2-(methylcarbamoyl)phenyl]sulfanylbenzoate
CID 10638032
N-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide
CID 73312181

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide?
The IUPAC name of N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide (CID 122677689) is N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide.
What is the SMILES notation for N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide?
The canonical SMILES for N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide is [H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1C.
What is the InChIKey of N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide?
The InChIKey is ZWFWTXLKFWBKTE-NZJHPLKRSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-16-15-18(28-22-9-4-3-8-20(22)23(27)25-2)11-12-19(16)21(24)13-10-17-7-5-6-14-26-17/h3-15,24H,1-2H3,(H,25,27)/b13-10+,24-21+.
What are the key properties of N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide?
N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide has a molecular weight of 387.51 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide is sourced from PubChem (CID 122677689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).