3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide

C25H26N2O2S — CID 56628519

IUPAC3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide
SMILESCc1cccc(C)c1SCc1ccc(OCCc2ccccc2)c(C=CC(N)=O)n1
InChIInChI=1S/C25H26N2O2S/c1-18-7-6-8-19(2)25(18)30-17-21-11-13-23(22(27-21)12-14-24(26)28)29-16-15-20-9-4-3-5-10-20/h3-14H,15-17H2,1-2H3,(H2,26,28)
InChIKeyIAUYHMUTWHUEBB-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.11
Rot. Bonds9

About 3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide

3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide (PubChem CID 56628519) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide
PubChem CID56628519
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide
SMILESCc1cccc(C)c1SCc1ccc(OCCc2ccccc2)c(C=CC(N)=O)n1
InChIInChI=1S/C25H26N2O2S/c1-18-7-6-8-19(2)25(18)30-17-21-11-13-23(22(27-21)12-14-24(26)28)29-16-15-20-9-4-3-5-10-20/h3-14H,15-17H2,1-2H3,(H2,26,28)
InChIKeyIAUYHMUTWHUEBB-UHFFFAOYSA-N
XLogP5.11
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide?
The IUPAC name of 3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide (CID 56628519) is 3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for 3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide?
The canonical SMILES for 3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide is Cc1cccc(C)c1SCc1ccc(OCCc2ccccc2)c(C=CC(N)=O)n1.
What is the InChIKey of 3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide?
The InChIKey is IAUYHMUTWHUEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-18-7-6-8-19(2)25(18)30-17-21-11-13-23(22(27-21)12-14-24(26)28)29-16-15-20-9-4-3-5-10-20/h3-14H,15-17H2,1-2H3,(H2,26,28).
What are the key properties of 3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide?
3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide has a molecular weight of 418.56 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 56628519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).