methyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate

C18H15ClN2O3S — CID 96535611

IUPACmethyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate
SMILESCOC(=O)c1cc(S[C@H](C)C(=O)Nc2cccc(C#N)c2)ccc1Cl
InChIInChI=1S/C18H15ClN2O3S/c1-11(17(22)21-13-5-3-4-12(8-13)10-20)25-14-6-7-16(19)15(9-14)18(23)24-2/h3-9,11H,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyZIPUBHZXAYBELF-LLVKDONJSA-N
MW374.85 g/mol
LogP4.12
Rot. Bonds5

About methyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate

methyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate (PubChem CID 96535611) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is methyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate
PubChem CID96535611
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Namemethyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate
SMILESCOC(=O)c1cc(S[C@H](C)C(=O)Nc2cccc(C#N)c2)ccc1Cl
InChIInChI=1S/C18H15ClN2O3S/c1-11(17(22)21-13-5-3-4-12(8-13)10-20)25-14-6-7-16(19)15(9-14)18(23)24-2/h3-9,11H,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyZIPUBHZXAYBELF-LLVKDONJSA-N
XLogP4.12
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 51319472
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528271
methyl 2-chloro-5-cyanobenzoate
CID 16659388
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 25489441
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 18900946
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 4968095
(2S)-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7624496
N-(3-cyanophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 16529582
(2S)-2-amino-N-(3-cyanophenyl)propanamide
CID 22690609
(2S)-N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529318
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate (CID 96535611) is methyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate is COC(=O)c1cc(S[C@H](C)C(=O)Nc2cccc(C#N)c2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate?
The InChIKey is ZIPUBHZXAYBELF-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c1-11(17(22)21-13-5-3-4-12(8-13)10-20)25-14-6-7-16(19)15(9-14)18(23)24-2/h3-9,11H,1-2H3,(H,21,22)/t11-/m1/s1.
What are the key properties of methyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate?
methyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate has a molecular weight of 374.85 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate is sourced from PubChem (CID 96535611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).