3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide

C25H23N5O3S — CID 56592092

IUPAC3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C(C)Sc2nc(N)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
InChIInChI=1S/C25H23N5O3S/c1-15(17-4-3-5-18(12-17)24(32)29-2)34-25-21(14-27)22(20(13-26)23(28)30-25)16-6-8-19(9-7-16)33-11-10-31/h3-9,12,15,31H,10-11H2,1-2H3,(H2,28,30)(H,29,32)
InChIKeyXLMBXOODCDVPFM-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.66
Rot. Bonds8

About 3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide

3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide (PubChem CID 56592092) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide
PubChem CID56592092
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C(C)Sc2nc(N)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
InChIInChI=1S/C25H23N5O3S/c1-15(17-4-3-5-18(12-17)24(32)29-2)34-25-21(14-27)22(20(13-26)23(28)30-25)16-6-8-19(9-7-16)33-11-10-31/h3-9,12,15,31H,10-11H2,1-2H3,(H2,28,30)(H,29,32)
InChIKeyXLMBXOODCDVPFM-UHFFFAOYSA-N
XLogP3.66
TPSA145.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide (CID 56592092) is 3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide is CNC(=O)c1cccc(C(C)Sc2nc(N)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1.
What is the InChIKey of 3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide?
The InChIKey is XLMBXOODCDVPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-15(17-4-3-5-18(12-17)24(32)29-2)34-25-21(14-27)22(20(13-26)23(28)30-25)16-6-8-19(9-7-16)33-11-10-31/h3-9,12,15,31H,10-11H2,1-2H3,(H2,28,30)(H,29,32).
What are the key properties of 3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide?
3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide has a molecular weight of 473.56 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]-N-methylbenzamide is sourced from PubChem (CID 56592092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).