ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate

C23H21ClN2O3S — CID 22781341

IUPACethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-2-29-23(28)18-5-9-20(10-6-18)26(15-17-4-3-13-25-14-17)22(27)16-30-21-11-7-19(24)8-12-21/h3-14H,2,15-16H2,1H3
InChIKeyWLEUUAZWRCBEPL-UHFFFAOYSA-N
MW440.95 g/mol
LogP5.24
Rot. Bonds8

About ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate

ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate (PubChem CID 22781341) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate
PubChem CID22781341
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Nameethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-2-29-23(28)18-5-9-20(10-6-18)26(15-17-4-3-13-25-14-17)22(27)16-30-21-11-7-19(24)8-12-21/h3-14H,2,15-16H2,1H3
InChIKeyWLEUUAZWRCBEPL-UHFFFAOYSA-N
XLogP5.24
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(4-chlorophenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22778176
ethyl N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)carbamate
CID 110361011
ethyl 4-[[2-(4-bromophenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 23096487
ethyl 4-[(3-ethoxybenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 19631305
ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22777024
2-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41117720
ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 22781124
2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41117738
ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 60611098
ethyl 4-[(2-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23096335
3-amino-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 39368333
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23100441

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate (CID 22781341) is ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate is CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate?
The InChIKey is WLEUUAZWRCBEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-2-29-23(28)18-5-9-20(10-6-18)26(15-17-4-3-13-25-14-17)22(27)16-30-21-11-7-19(24)8-12-21/h3-14H,2,15-16H2,1H3.
What are the key properties of ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate?
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate has a molecular weight of 440.95 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate is sourced from PubChem (CID 22781341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).