ethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate

C18H17N3O3S — CID 4750065

IUPACethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(C)ccc2C#N)cc1
InChIInChI=1S/C18H17N3O3S/c1-3-24-18(23)13-6-8-15(9-7-13)21-16(22)11-25-17-14(10-19)5-4-12(2)20-17/h4-9H,3,11H2,1-2H3,(H,21,22)
InChIKeyURFGREIVWJVDDJ-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.17
Rot. Bonds6

About ethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate (PubChem CID 4750065) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
PubChem CID4750065
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Nameethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(C)ccc2C#N)cc1
InChIInChI=1S/C18H17N3O3S/c1-3-24-18(23)13-6-8-15(9-7-13)21-16(22)11-25-17-14(10-19)5-4-12(2)20-17/h4-9H,3,11H2,1-2H3,(H,21,22)
InChIKeyURFGREIVWJVDDJ-UHFFFAOYSA-N
XLogP3.17
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate (CID 4750065) is ethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc(C)ccc2C#N)cc1.
What is the InChIKey of ethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is URFGREIVWJVDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-3-24-18(23)13-6-8-15(9-7-13)21-16(22)11-25-17-14(10-19)5-4-12(2)20-17/h4-9H,3,11H2,1-2H3,(H,21,22).
What are the key properties of ethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 355.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4750065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).