ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate

C23H22N4O4S — CID 46843010

IUPACethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)c1
InChIInChI=1S/C23H22N4O4S/c1-3-30-22(29)15-5-4-6-17(13-15)27-23(32)26-16-7-9-18(10-8-16)31-19-11-12-25-20(14-19)21(28)24-2/h4-14H,3H2,1-2H3,(H,24,28)(H2,26,27,32)
InChIKeyPRLWWXKJPYIKCJ-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.22
Rot. Bonds7

About ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate

ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate (PubChem CID 46843010) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate
PubChem CID46843010
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Nameethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)c1
InChIInChI=1S/C23H22N4O4S/c1-3-30-22(29)15-5-4-6-17(13-15)27-23(32)26-16-7-9-18(10-8-16)31-19-11-12-25-20(14-19)21(28)24-2/h4-14H,3H2,1-2H3,(H,24,28)(H2,26,27,32)
InChIKeyPRLWWXKJPYIKCJ-UHFFFAOYSA-N
XLogP4.22
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate 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

N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
CID 141473965
ethyl N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 138110037
4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 46842980
ethyl 3-[[4-[(2-carbamoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]benzoate
CID 142886643
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
4-[4-[(3-chlorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002051
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
4-[4-[(3-cyanophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002070
4-[4-(2H-benzotriazol-5-ylcarbamoylamino)phenoxy]-N-methylpyridine-2-carboxamide
CID 10318982
ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 845490

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate (CID 46843010) is ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)c1.
What is the InChIKey of ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate?
The InChIKey is PRLWWXKJPYIKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-3-30-22(29)15-5-4-6-17(13-15)27-23(32)26-16-7-9-18(10-8-16)31-19-11-12-25-20(14-19)21(28)24-2/h4-14H,3H2,1-2H3,(H,24,28)(H2,26,27,32).
What are the key properties of ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate?
ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate has a molecular weight of 450.52 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate is sourced from PubChem (CID 46843010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).