ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate

C28H21Cl3N2O3S — CID 21170629

IUPACethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1
InChIInChI=1S/C28H21Cl3N2O3S/c1-2-36-27(35)17-10-13-20(14-11-17)33(16-18-9-12-19(29)15-25(18)31)28(37)32-26(34)23-7-3-6-22-21(23)5-4-8-24(22)30/h3-15H,2,16H2,1H3,(H,32,34,37)
InChIKeyRFKORUYMSGUMAT-UHFFFAOYSA-N
MW571.91 g/mol
LogP7.70
Rot. Bonds6

About ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate

ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate (PubChem CID 21170629) has the molecular formula C28H21Cl3N2O3S and a molecular weight of 571.91 g/mol. Its IUPAC name is ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
PubChem CID21170629
Molecular FormulaC28H21Cl3N2O3S
Molecular Weight571.91 g/mol
Exact Mass570.03
IUPAC Nameethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1
InChIInChI=1S/C28H21Cl3N2O3S/c1-2-36-27(35)17-10-13-20(14-11-17)33(16-18-9-12-19(29)15-25(18)31)28(37)32-26(34)23-7-3-6-22-21(23)5-4-8-24(22)30/h3-15H,2,16H2,1H3,(H,32,34,37)
InChIKeyRFKORUYMSGUMAT-UHFFFAOYSA-N
XLogP7.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.91
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate
CID 23101489
ethyl 4-[(5-chloro-2-methoxybenzoyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169679
ethyl 4-[(2,4-dichlorophenyl)methyl-[(3-propan-2-yloxybenzoyl)carbamothioyl]amino]benzoate
CID 21169280
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23100441
ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168704
ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate
CID 21169285
ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169068
ethyl 4-[(2-chloro-5-iodobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21171158
ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate
CID 23097023
ethyl 4-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23099296
ethyl 4-[(3-bromo-4-methoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168791
ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23100696

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate (CID 21170629) is ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1.
What is the InChIKey of ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The InChIKey is RFKORUYMSGUMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl3N2O3S/c1-2-36-27(35)17-10-13-20(14-11-17)33(16-18-9-12-19(29)15-25(18)31)28(37)32-26(34)23-7-3-6-22-21(23)5-4-8-24(22)30/h3-15H,2,16H2,1H3,(H,32,34,37).
What are the key properties of ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate?
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate has a molecular weight of 571.91 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate is sourced from PubChem (CID 21170629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).