ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate

C19H20ClNO5S — CID 38012801

IUPACethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CSc2ccc(OC)c(OC)c2)ccc1Cl
InChIInChI=1S/C19H20ClNO5S/c1-4-26-19(23)14-9-12(5-7-15(14)20)21-18(22)11-27-13-6-8-16(24-2)17(10-13)25-3/h5-10H,4,11H2,1-3H3,(H,21,22)
InChIKeyPPTGWAPPZZPRBQ-UHFFFAOYSA-N
MW409.89 g/mol
LogP4.26
Rot. Bonds8

About ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate

ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate (PubChem CID 38012801) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate
PubChem CID38012801
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Nameethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CSc2ccc(OC)c(OC)c2)ccc1Cl
InChIInChI=1S/C19H20ClNO5S/c1-4-26-19(23)14-9-12(5-7-15(14)20)21-18(22)11-27-13-6-8-16(24-2)17(10-13)25-3/h5-10H,4,11H2,1-3H3,(H,21,22)
InChIKeyPPTGWAPPZZPRBQ-UHFFFAOYSA-N
XLogP4.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 38238559
propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 126188597
2-(3,4-dimethoxyphenyl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 28635923
N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 51891778
N-(3-acetamidophenyl)-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 46769269
N-(2,6-dichlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 38016758
N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 972558
ethyl 2-chloro-5-[(2-methoxybenzoyl)amino]benzoate
CID 507323
methyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoate
CID 38236695
N-(3,4-dimethoxyphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 2500878
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
CID 99951269
2-(4-bromophenyl)sulfanyl-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 9102401

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate (CID 38012801) is ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CSc2ccc(OC)c(OC)c2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate?
The InChIKey is PPTGWAPPZZPRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-4-26-19(23)14-9-12(5-7-15(14)20)21-18(22)11-27-13-6-8-16(24-2)17(10-13)25-3/h5-10H,4,11H2,1-3H3,(H,21,22).
What are the key properties of ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate?
ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate has a molecular weight of 409.89 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 38012801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).