ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate

C19H20ClNO3S — CID 94012037

IUPACethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C19H20ClNO3S/c1-4-24-19(23)16-10-7-14(11-17(16)20)21-18(22)13(3)25-15-8-5-12(2)6-9-15/h5-11,13H,4H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyONYQYJMNRCPTIP-ZDUSSCGKSA-N
MW377.89 g/mol
LogP4.94
Rot. Bonds6

About ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate

ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate (PubChem CID 94012037) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
PubChem CID94012037
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Nameethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C19H20ClNO3S/c1-4-24-19(23)16-10-7-14(11-17(16)20)21-18(22)13(3)25-15-8-5-12(2)6-9-15/h5-11,13H,4H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyONYQYJMNRCPTIP-ZDUSSCGKSA-N
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate
CID 28633008
ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
CID 46763481
2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid
CID 23772380
ethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 126115639
ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215297
(2R)-N-(3-chlorophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 894028
ethyl 2-chloro-4-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 99959076
ethyl 2-chloro-4-[2-(2-chlorophenoxy)propanoylamino]benzoate
CID 43886476
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
CID 28636858
ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate
CID 92685751
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate (CID 94012037) is ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate?
The InChIKey is ONYQYJMNRCPTIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-4-24-19(23)16-10-7-14(11-17(16)20)21-18(22)13(3)25-15-8-5-12(2)6-9-15/h5-11,13H,4H2,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate?
ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate has a molecular weight of 377.89 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate is sourced from PubChem (CID 94012037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).