methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate

C18H16N2O3S — CID 40679915

IUPACmethyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSCC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C18H16N2O3S/c1-23-18(22)15-6-2-5-14(8-15)11-24-12-17(21)20-16-7-3-4-13(9-16)10-19/h2-9H,11-12H2,1H3,(H,20,21)
InChIKeyMTUAHKPMORWRTM-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.22
Rot. Bonds6

About methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate

methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate (PubChem CID 40679915) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate
PubChem CID40679915
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSCC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C18H16N2O3S/c1-23-18(22)15-6-2-5-14(8-15)11-24-12-17(21)20-16-7-3-4-13(9-16)10-19/h2-9H,11-12H2,1H3,(H,20,21)
InChIKeyMTUAHKPMORWRTM-UHFFFAOYSA-N
XLogP3.22
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 110007041
N-(3-cyanophenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967300
N-[4-[(2S)-butan-2-yl]phenyl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8929103
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-cyanophenyl)acetamide
CID 9269727
2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 8964683
ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 7729626
N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
CID 55760326
N-(3-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18166286
methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057740
methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate
CID 43617799
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 735299

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate (CID 40679915) is methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CSCC(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
The InChIKey is MTUAHKPMORWRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-23-18(22)15-6-2-5-14(8-15)11-24-12-17(21)20-16-7-3-4-13(9-16)10-19/h2-9H,11-12H2,1H3,(H,20,21).
What are the key properties of methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate has a molecular weight of 340.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 40679915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).