ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate

C18H16Cl3NO3S — CID 92673077

IUPACethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSCc2ccc(Cl)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C18H16Cl3NO3S/c1-2-25-18(24)12-4-6-16(15(21)8-12)22-17(23)10-26-9-11-3-5-13(19)14(20)7-11/h3-8H,2,9-10H2,1H3,(H,22,23)
InChIKeyOPRZVTKZMLPVOU-UHFFFAOYSA-N
MW432.76 g/mol
LogP5.70
Rot. Bonds7

About ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate

ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate (PubChem CID 92673077) has the molecular formula C18H16Cl3NO3S and a molecular weight of 432.76 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
PubChem CID92673077
Molecular FormulaC18H16Cl3NO3S
Molecular Weight432.76 g/mol
Exact Mass430.99
IUPAC Nameethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSCc2ccc(Cl)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C18H16Cl3NO3S/c1-2-25-18(24)12-4-6-16(15(21)8-12)22-17(23)10-26-9-11-3-5-13(19)14(20)7-11/h3-8H,2,9-10H2,1H3,(H,22,23)
InChIKeyOPRZVTKZMLPVOU-UHFFFAOYSA-N
XLogP5.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.76
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate
CID 46771159
methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 92681215
ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate
CID 92671649
N-(3-chloro-2-methylphenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309878
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 17309830
ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate
CID 30396105
N-(4-bromo-2-fluorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309874
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
N-(3-acetamidophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309885
N-(2,4-dichlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 26589848
ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 17296525
methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
CID 55669322

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate (CID 92673077) is ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSCc2ccc(Cl)c(Cl)c2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
The InChIKey is OPRZVTKZMLPVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO3S/c1-2-25-18(24)12-4-6-16(15(21)8-12)22-17(23)10-26-9-11-3-5-13(19)14(20)7-11/h3-8H,2,9-10H2,1H3,(H,22,23).
What are the key properties of ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate has a molecular weight of 432.76 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 92673077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).