methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate

C15H18N2O3S — CID 43617799

IUPACmethyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate
SMILESCOC(=O)CCSCCCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H18N2O3S/c1-20-15(19)7-9-21-8-3-6-14(18)17-13-5-2-4-12(10-13)11-16/h2,4-5,10H,3,6-9H2,1H3,(H,17,18)
InChIKeyBWLKXJXDRKRFIU-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.57
Rot. Bonds8

About methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate

methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate (PubChem CID 43617799) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate
PubChem CID43617799
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Namemethyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate
SMILESCOC(=O)CCSCCCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H18N2O3S/c1-20-15(19)7-9-21-8-3-6-14(18)17-13-5-2-4-12(10-13)11-16/h2,4-5,10H,3,6-9H2,1H3,(H,17,18)
InChIKeyBWLKXJXDRKRFIU-UHFFFAOYSA-N
XLogP2.57
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide
CID 43446104
4-butylsulfanyl-N-(3-cyanophenyl)butanamide
CID 43615804
ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate
CID 43618394
N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982247
N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide
CID 28887997
N-(3-cyanophenyl)octanamide
CID 4958584
N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide
CID 64690023
methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate
CID 61010490
N-(3-cyanophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110428452
N-(3-cyanophenyl)-3-(3-methylbutan-2-ylsulfanyl)propanamide
CID 103706215
methyl 3-(3-cyanophenyl)sulfanylpropanoate
CID 102818427
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate (CID 43617799) is methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate is COC(=O)CCSCCCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate?
The InChIKey is BWLKXJXDRKRFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-20-15(19)7-9-21-8-3-6-14(18)17-13-5-2-4-12(10-13)11-16/h2,4-5,10H,3,6-9H2,1H3,(H,17,18).
What are the key properties of methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate?
methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate has a molecular weight of 306.39 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate is sourced from PubChem (CID 43617799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).