methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate

C25H22ClN3O5S — CID 43888145

IUPACmethyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)Oc3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H22ClN3O5S/c1-15(34-21-9-4-3-8-20(21)26)22(30)27-18-10-12-19(13-11-18)28-25(35)29-23(31)16-6-5-7-17(14-16)24(32)33-2/h3-15H,1-2H3,(H,27,30)(H2,28,29,31,35)
InChIKeyZTMNPVMHJUUGOH-UHFFFAOYSA-N
MW511.99 g/mol
LogP4.66
Rot. Bonds7

About methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate

methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate (PubChem CID 43888145) has the molecular formula C25H22ClN3O5S and a molecular weight of 511.99 g/mol. Its IUPAC name is methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate
PubChem CID43888145
Molecular FormulaC25H22ClN3O5S
Molecular Weight511.99 g/mol
Exact Mass511.10
IUPAC Namemethyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)Oc3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H22ClN3O5S/c1-15(34-21-9-4-3-8-20(21)26)22(30)27-18-10-12-19(13-11-18)28-25(35)29-23(31)16-6-5-7-17(14-16)24(32)33-2/h3-15H,1-2H3,(H,27,30)(H2,28,29,31,35)
InChIKeyZTMNPVMHJUUGOH-UHFFFAOYSA-N
XLogP4.66
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43888041
3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 43888132
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 43888101
2-(2-chlorophenoxy)-N-[4-(ethylcarbamothioylamino)phenyl]propanamide
CID 43888076
dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate
CID 5004355
2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide
CID 43888066
methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175732
2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 43888113
methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175730
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide
CID 43888109
methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate
CID 43887896
2-(2-chlorophenoxy)-N-(4-propan-2-yloxyphenyl)propanamide
CID 17340245

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate (CID 43888145) is methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)Oc3ccccc3Cl)cc2)c1.
What is the InChIKey of methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate?
The InChIKey is ZTMNPVMHJUUGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S/c1-15(34-21-9-4-3-8-20(21)26)22(30)27-18-10-12-19(13-11-18)28-25(35)29-23(31)16-6-5-7-17(14-16)24(32)33-2/h3-15H,1-2H3,(H,27,30)(H2,28,29,31,35).
What are the key properties of methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate?
methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate has a molecular weight of 511.99 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 43888145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).