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

C19H20ClNO3S — CID 46771159

IUPACethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSCc2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3S/c1-3-24-19(23)15-8-9-17(16(20)10-15)21-18(22)12-25-11-14-6-4-13(2)5-7-14/h4-10H,3,11-12H2,1-2H3,(H,21,22)
InChIKeyVKLFQVHKPXLYJF-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.70
Rot. Bonds7

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

ethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate (PubChem CID 46771159) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate
PubChem CID46771159
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Nameethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSCc2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3S/c1-3-24-19(23)15-8-9-17(16(20)10-15)21-18(22)12-25-11-14-6-4-13(2)5-7-14/h4-10H,3,11-12H2,1-2H3,(H,21,22)
InChIKeyVKLFQVHKPXLYJF-UHFFFAOYSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 92673077
ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate
CID 92671649
ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate
CID 30396105
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 51278824
ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773460
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 8712604
methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 92681215
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 846748
N-(2,4-dichlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 26589848
2-(2-aminoethylsulfanyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 43249692
ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate
CID 2334522

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate (CID 46771159) is ethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSCc2ccc(C)cc2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate?
The InChIKey is VKLFQVHKPXLYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-3-24-19(23)15-8-9-17(16(20)10-15)21-18(22)12-25-11-14-6-4-13(2)5-7-14/h4-10H,3,11-12H2,1-2H3,(H,21,22).
What are the key properties of ethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate?
ethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate has a molecular weight of 377.89 g/mol, XLogP of 4.70, 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-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 46771159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).