ethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate

C34H27N3O2S — CID 3348712

IUPACethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1c2ccccc2CCC1Sc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C34H27N3O2S/c1-3-39-34(38)29(21-36)32-26-12-8-7-11-24(26)17-18-31(32)40-33-28(20-35)27(23-9-5-4-6-10-23)19-30(37-33)25-15-13-22(2)14-16-25/h4-16,19,31H,3,17-18H2,1-2H3
InChIKeyIQAFKFIGKRGPJZ-UHFFFAOYSA-N
MW541.68 g/mol
LogP7.54
Rot. Bonds6

About ethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate

ethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate (PubChem CID 3348712) has the molecular formula C34H27N3O2S and a molecular weight of 541.68 g/mol. Its IUPAC name is ethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate
PubChem CID3348712
Molecular FormulaC34H27N3O2S
Molecular Weight541.68 g/mol
Exact Mass541.18
IUPAC Nameethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1c2ccccc2CCC1Sc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C34H27N3O2S/c1-3-39-34(38)29(21-36)32-26-12-8-7-11-24(26)17-18-31(32)40-33-28(20-35)27(23-9-5-4-6-10-23)19-30(37-33)25-15-13-22(2)14-16-25/h4-16,19,31H,3,17-18H2,1-2H3
InChIKeyIQAFKFIGKRGPJZ-UHFFFAOYSA-N
XLogP7.54
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate (CID 3348712) is ethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate is CCOC(=O)C(C#N)=C1c2ccccc2CCC1Sc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N.
What is the InChIKey of ethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate?
The InChIKey is IQAFKFIGKRGPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O2S/c1-3-39-34(38)29(21-36)32-26-12-8-7-11-24(26)17-18-31(32)40-33-28(20-35)27(23-9-5-4-6-10-23)19-30(37-33)25-15-13-22(2)14-16-25/h4-16,19,31H,3,17-18H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate?
ethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate has a molecular weight of 541.68 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate is sourced from PubChem (CID 3348712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).