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

C26H28N4O4S — CID 156642841

IUPAC2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
SMILESO=COCCO.[H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1NC
InChIInChI=1S/C23H22N4OS.C3H6O3/c1-25-21-15-17(29-22-9-4-3-8-19(22)23(28)26-2)11-12-18(21)20(24)13-10-16-7-5-6-14-27-16;4-1-2-6-3-5/h3-15,24-25H,1-2H3,(H,26,28);3-4H,1-2H2/b13-10+,24-20+;
InChIKeyXTDFEBAUIGGEAB-VGTSHXIQSA-N
MW492.60 g/mol
LogP3.87
Rot. Bonds10

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

2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide (PubChem CID 156642841) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide.

Molecular Properties

Compound Name2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
PubChem CID156642841
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
SMILESO=COCCO.[H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1NC
InChIInChI=1S/C23H22N4OS.C3H6O3/c1-25-21-15-17(29-22-9-4-3-8-19(22)23(28)26-2)11-12-18(21)20(24)13-10-16-7-5-6-14-27-16;4-1-2-6-3-5/h3-15,24-25H,1-2H3,(H,26,28);3-4H,1-2H2/b13-10+,24-20+;
InChIKeyXTDFEBAUIGGEAB-VGTSHXIQSA-N
XLogP3.87
TPSA124.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
CID 122677689
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,5-dimethyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]aniline
CID 156809772
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
2-[1-formyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide
CID 169440748
[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
CID 176838545
[[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen
CID 156642845
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
N-ethoxy-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
CID 91606124
2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide
CID 131871370

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide?
The IUPAC name of 2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide (CID 156642841) is 2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide.
What is the SMILES notation for 2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide?
The canonical SMILES for 2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide is O=COCCO.[H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1NC.
What is the InChIKey of 2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide?
The InChIKey is XTDFEBAUIGGEAB-VGTSHXIQSA-N. The full InChI is InChI=1S/C23H22N4OS.C3H6O3/c1-25-21-15-17(29-22-9-4-3-8-19(22)23(28)26-2)11-12-18(21)20(24)13-10-16-7-5-6-14-27-16;4-1-2-6-3-5/h3-15,24-25H,1-2H3,(H,26,28);3-4H,1-2H2/b13-10+,24-20+;.
What are the key properties of 2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide?
2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide has a molecular weight of 492.60 g/mol, XLogP of 3.87, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide is sourced from PubChem (CID 156642841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).