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

C31H27N3O4S — CID 3165312

IUPACethyl 4-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccc(OC)cc3)c2C#N)cc1
InChIInChI=1S/C31H27N3O4S/c1-4-38-31(36)23-9-13-24(14-10-23)33-29(35)19-39-30-27(18-32)26(21-11-15-25(37-3)16-12-21)17-28(34-30)22-7-5-20(2)6-8-22/h5-17H,4,19H2,1-3H3,(H,33,35)
InChIKeyPAKHHYRCGMJARZ-UHFFFAOYSA-N
MW537.64 g/mol
LogP6.51
Rot. Bonds9

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

ethyl 4-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3165312) has the molecular formula C31H27N3O4S and a molecular weight of 537.64 g/mol. Its IUPAC name is ethyl 4-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
PubChem CID3165312
Molecular FormulaC31H27N3O4S
Molecular Weight537.64 g/mol
Exact Mass537.17
IUPAC Nameethyl 4-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccc(OC)cc3)c2C#N)cc1
InChIInChI=1S/C31H27N3O4S/c1-4-38-31(36)23-9-13-24(14-10-23)33-29(35)19-39-30-27(18-32)26(21-11-15-25(37-3)16-12-21)17-28(34-30)22-7-5-20(2)6-8-22/h5-17H,4,19H2,1-3H3,(H,33,35)
InChIKeyPAKHHYRCGMJARZ-UHFFFAOYSA-N
XLogP6.51
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (CID 3165312) is ethyl 4-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccc(OC)cc3)c2C#N)cc1.
What is the InChIKey of ethyl 4-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is PAKHHYRCGMJARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4S/c1-4-38-31(36)23-9-13-24(14-10-23)33-29(35)19-39-30-27(18-32)26(21-11-15-25(37-3)16-12-21)17-28(34-30)22-7-5-20(2)6-8-22/h5-17H,4,19H2,1-3H3,(H,33,35).
What are the key properties of ethyl 4-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 537.64 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3165312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).