2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide

C24H23N3O3S — CID 1004321

IUPAC2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccccc3)n2)cc1OC
InChIInChI=1S/C24H23N3O3S/c1-29-21-11-9-18(14-22(21)30-2)20-10-8-19(15-25)24(27-20)31-16-23(28)26-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13,16H2,1-2H3,(H,26,28)
InChIKeyGHGKYFCBXYVKHH-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.09
Rot. Bonds9

About 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide

2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 1004321) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID1004321
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccccc3)n2)cc1OC
InChIInChI=1S/C24H23N3O3S/c1-29-21-11-9-18(14-22(21)30-2)20-10-8-19(15-25)24(27-20)31-16-23(28)26-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13,16H2,1-2H3,(H,26,28)
InChIKeyGHGKYFCBXYVKHH-UHFFFAOYSA-N
XLogP4.09
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 1004321) is 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide is COc1ccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccccc3)n2)cc1OC.
What is the InChIKey of 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is GHGKYFCBXYVKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-29-21-11-9-18(14-22(21)30-2)20-10-8-19(15-25)24(27-20)31-16-23(28)26-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13,16H2,1-2H3,(H,26,28).
What are the key properties of 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 433.53 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 1004321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).