2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine

C24H24N2O2S — CID 54225875

IUPAC2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine
SMILESCc1oc(C)c(Sc2c(C)oc(C)c2Cc2ccccn2)c1Cc1ccccn1
InChIInChI=1S/C24H24N2O2S/c1-15-21(13-19-9-5-7-11-25-19)23(17(3)27-15)29-24-18(4)28-16(2)22(24)14-20-10-6-8-12-26-20/h5-12H,13-14H2,1-4H3
InChIKeyQFVCADJAWVMWNW-UHFFFAOYSA-N
MW404.54 g/mol
LogP6.23
Rot. Bonds6

About 2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine

2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine (PubChem CID 54225875) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine
PubChem CID54225875
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine
SMILESCc1oc(C)c(Sc2c(C)oc(C)c2Cc2ccccn2)c1Cc1ccccn1
InChIInChI=1S/C24H24N2O2S/c1-15-21(13-19-9-5-7-11-25-19)23(17(3)27-15)29-24-18(4)28-16(2)22(24)14-20-10-6-8-12-26-20/h5-12H,13-14H2,1-4H3
InChIKeyQFVCADJAWVMWNW-UHFFFAOYSA-N
XLogP6.23
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine?
The IUPAC name of 2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine (CID 54225875) is 2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine.
What is the SMILES notation for 2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine?
The canonical SMILES for 2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine is Cc1oc(C)c(Sc2c(C)oc(C)c2Cc2ccccn2)c1Cc1ccccn1.
What is the InChIKey of 2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine?
The InChIKey is QFVCADJAWVMWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-15-21(13-19-9-5-7-11-25-19)23(17(3)27-15)29-24-18(4)28-16(2)22(24)14-20-10-6-8-12-26-20/h5-12H,13-14H2,1-4H3.
What are the key properties of 2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine?
2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine has a molecular weight of 404.54 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2,5-dimethyl-4-(pyridin-2-ylmethyl)furan-3-yl]sulfanyl-2,5-dimethylfuran-3-yl]methyl]pyridine is sourced from PubChem (CID 54225875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).