[2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate

C17H20N2O3S2 — CID 7963195

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)CCCC[C@H]1CCSS1
InChIInChI=1S/C17H20N2O3S2/c18-11-13-5-1-3-7-15(13)19-16(20)12-22-17(21)8-4-2-6-14-9-10-23-24-14/h1,3,5,7,14H,2,4,6,8-10,12H2,(H,19,20)/t14-/m0/s1
InChIKeyKMUNSWMQMVYFNC-AWEZNQCLSA-N
MW364.49 g/mol
LogP3.75
Rot. Bonds8

About [2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate

[2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate (PubChem CID 7963195) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
PubChem CID7963195
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)CCCC[C@H]1CCSS1
InChIInChI=1S/C17H20N2O3S2/c18-11-13-5-1-3-7-15(13)19-16(20)12-22-17(21)8-4-2-6-14-9-10-23-24-14/h1,3,5,7,14H,2,4,6,8-10,12H2,(H,19,20)/t14-/m0/s1
InChIKeyKMUNSWMQMVYFNC-AWEZNQCLSA-N
XLogP3.75
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963161
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963223
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7762043
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963060
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963019
[2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196431
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011
[2-(2-cyanoanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671638
[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266075
methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
[2-(2-cyanoanilino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2429440
ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate
CID 60648575

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate (CID 7963195) is [2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate is N#Cc1ccccc1NC(=O)COC(=O)CCCC[C@H]1CCSS1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The InChIKey is KMUNSWMQMVYFNC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c18-11-13-5-1-3-7-15(13)19-16(20)12-22-17(21)8-4-2-6-14-9-10-23-24-14/h1,3,5,7,14H,2,4,6,8-10,12H2,(H,19,20)/t14-/m0/s1.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
[2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate has a molecular weight of 364.49 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 7963195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).