2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide

C27H23N3O3S2 — CID 1004498

IUPAC2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccccc3OC)n2)cc1
InChIInChI=1S/C27H23N3O3S2/c1-32-20-11-9-18(10-12-20)23-14-21(25-8-5-13-34-25)22(15-28)27(30-23)35-17-26(31)29-16-19-6-3-4-7-24(19)33-2/h3-14H,16-17H2,1-2H3,(H,29,31)
InChIKeyRAQWYGYEGUADAI-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.77
Rot. Bonds9

About 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide

2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 1004498) has the molecular formula C27H23N3O3S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID1004498
Molecular FormulaC27H23N3O3S2
Molecular Weight501.63 g/mol
Exact Mass501.12
IUPAC Name2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccccc3OC)n2)cc1
InChIInChI=1S/C27H23N3O3S2/c1-32-20-11-9-18(10-12-20)23-14-21(25-8-5-13-34-25)22(15-28)27(30-23)35-17-26(31)29-16-19-6-3-4-7-24(19)33-2/h3-14H,16-17H2,1-2H3,(H,29,31)
InChIKeyRAQWYGYEGUADAI-UHFFFAOYSA-N
XLogP5.77
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 1004498) is 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccccc3OC)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is RAQWYGYEGUADAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S2/c1-32-20-11-9-18(10-12-20)23-14-21(25-8-5-13-34-25)22(15-28)27(30-23)35-17-26(31)29-16-19-6-3-4-7-24(19)33-2/h3-14H,16-17H2,1-2H3,(H,29,31).
What are the key properties of 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 501.63 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 1004498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).