ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate

C29H30N4O3S — CID 144948201

IUPACethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate
SMILES[H]/N=C(\S/C(C)=N/[H])c1ccc(Oc2cc(C(C)=O)ccc2CN2CC(CCc3ccccn3)CC2=O)cc1
InChIInChI=1S/C29H30N4O3S/c1-19(34)23-7-8-24(18-33-17-21(15-28(33)35)6-11-25-5-3-4-14-32-25)27(16-23)36-26-12-9-22(10-13-26)29(31)37-20(2)30/h3-5,7-10,12-14,16,21,30-31H,6,11,15,17-18H2,1-2H3/b30-20+,31-29-
InChIKeyDQVQQKGPILSCLK-AZZLPYEISA-N
MW514.65 g/mol
LogP6.11
Rot. Bonds9

About ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate

ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate (PubChem CID 144948201) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate.

Molecular Properties

Compound Nameethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate
PubChem CID144948201
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Nameethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate
SMILES[H]/N=C(\S/C(C)=N/[H])c1ccc(Oc2cc(C(C)=O)ccc2CN2CC(CCc3ccccn3)CC2=O)cc1
InChIInChI=1S/C29H30N4O3S/c1-19(34)23-7-8-24(18-33-17-21(15-28(33)35)6-11-25-5-3-4-14-32-25)27(16-23)36-26-12-9-22(10-13-26)29(31)37-20(2)30/h3-5,7-10,12-14,16,21,30-31H,6,11,15,17-18H2,1-2H3/b30-20+,31-29-
InChIKeyDQVQQKGPILSCLK-AZZLPYEISA-N
XLogP6.11
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(hydroxymethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 13422569
2-methylpropanimidoyl 4-[5-[(1-cyclobutylpiperidin-4-yl)carbamoyl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
CID 144948027
2-methylpropanimidoyl 4-[5-(2,2-difluoroethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
CID 144948170
3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoic acid
CID 118454450
N-(5-chloro-2-phenoxyphenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 60529604
S-[[1-[(2,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666820
[5-oxo-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673732
[5-oxo-1-[(2-phenoxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673791
3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide
CID 144948142
4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-3-quinolin-6-yloxybenzamide
CID 123683263
4-(4,4-difluorobut-3-enyl)-1-[(2-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 162582963
(5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 71987180

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate?
The IUPAC name of ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate (CID 144948201) is ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate.
What is the SMILES notation for ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate?
The canonical SMILES for ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate is [H]/N=C(\S/C(C)=N/[H])c1ccc(Oc2cc(C(C)=O)ccc2CN2CC(CCc3ccccn3)CC2=O)cc1.
What is the InChIKey of ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate?
The InChIKey is DQVQQKGPILSCLK-AZZLPYEISA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-19(34)23-7-8-24(18-33-17-21(15-28(33)35)6-11-25-5-3-4-14-32-25)27(16-23)36-26-12-9-22(10-13-26)29(31)37-20(2)30/h3-5,7-10,12-14,16,21,30-31H,6,11,15,17-18H2,1-2H3/b30-20+,31-29-.
What are the key properties of ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate?
ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate has a molecular weight of 514.65 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 4-[5-acetyl-2-[[2-oxo-4-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]methyl]phenoxy]benzenecarboximidothioate is sourced from PubChem (CID 144948201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).