N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide

C33H30N7O4PS — CID 156642887

IUPACN-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
SMILES[H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1NP(=O)(NC(C)C=O)Oc1cccc2nccnc12
InChIInChI=1S/C33H30N7O4PS/c1-22(21-41)39-45(43,44-30-11-7-10-28-32(30)38-19-18-37-28)40-29-20-24(46-31-12-4-3-9-26(31)33(42)35-2)14-15-25(29)27(34)16-13-23-8-5-6-17-36-23/h3-22,34H,1-2H3,(H,35,42)(H2,39,40,43)/b16-13+,34-27+
InChIKeyFDDJIZYXYVKTMB-GYAGCRJXSA-N
MW651.69 g/mol
LogP6.39
Rot. Bonds13

About N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide

N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide (PubChem CID 156642887) has the molecular formula C33H30N7O4PS and a molecular weight of 651.69 g/mol. Its IUPAC name is N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
PubChem CID156642887
Molecular FormulaC33H30N7O4PS
Molecular Weight651.69 g/mol
Exact Mass651.18
IUPAC NameN-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
SMILES[H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1NP(=O)(NC(C)C=O)Oc1cccc2nccnc12
InChIInChI=1S/C33H30N7O4PS/c1-22(21-41)39-45(43,44-30-11-7-10-28-32(30)38-19-18-37-28)40-29-20-24(46-31-12-4-3-9-26(31)33(42)35-2)14-15-25(29)27(34)16-13-23-8-5-6-17-36-23/h3-22,34H,1-2H3,(H,35,42)(H2,39,40,43)/b16-13+,34-27+
InChIKeyFDDJIZYXYVKTMB-GYAGCRJXSA-N
XLogP6.39
TPSA159.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.69
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide with MolForge

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Related Compounds

N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
CID 122677689
2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
CID 156642841
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
methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate
CID 159473420
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-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
cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate
CID 158249229
2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-quinolin-5-ylbenzamide
CID 134155217

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide?
The IUPAC name of N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide (CID 156642887) is N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide.
What is the SMILES notation for N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide?
The canonical SMILES for N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide is [H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1NP(=O)(NC(C)C=O)Oc1cccc2nccnc12.
What is the InChIKey of N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide?
The InChIKey is FDDJIZYXYVKTMB-GYAGCRJXSA-N. The full InChI is InChI=1S/C33H30N7O4PS/c1-22(21-41)39-45(43,44-30-11-7-10-28-32(30)38-19-18-37-28)40-29-20-24(46-31-12-4-3-9-26(31)33(42)35-2)14-15-25(29)27(34)16-13-23-8-5-6-17-36-23/h3-22,34H,1-2H3,(H,35,42)(H2,39,40,43)/b16-13+,34-27+.
What are the key properties of N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide?
N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide has a molecular weight of 651.69 g/mol, XLogP of 6.39, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide is sourced from PubChem (CID 156642887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).