6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile

C26H20N2O5S — CID 54711605

IUPAC6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)Cc2cccc(C(c3c(O)c4ccccc4oc3=O)C3CC3)c2)nc1
InChIInChI=1S/C26H20N2O5S/c27-13-17-8-11-22(28-14-17)34(31,32)15-16-4-3-5-19(12-16)23(18-9-10-18)24-25(29)20-6-1-2-7-21(20)33-26(24)30/h1-8,11-12,14,18,23,29H,9-10,15H2
InChIKeyGSTUBFJZGFVJHZ-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.28
Rot. Bonds6

About 6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile

6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile (PubChem CID 54711605) has the molecular formula C26H20N2O5S and a molecular weight of 472.52 g/mol. Its IUPAC name is 6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile
PubChem CID54711605
Molecular FormulaC26H20N2O5S
Molecular Weight472.52 g/mol
Exact Mass472.11
IUPAC Name6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)Cc2cccc(C(c3c(O)c4ccccc4oc3=O)C3CC3)c2)nc1
InChIInChI=1S/C26H20N2O5S/c27-13-17-8-11-22(28-14-17)34(31,32)15-16-4-3-5-19(12-16)23(18-9-10-18)24-25(29)20-6-1-2-7-21(20)33-26(24)30/h1-8,11-12,14,18,23,29H,9-10,15H2
InChIKeyGSTUBFJZGFVJHZ-UHFFFAOYSA-N
XLogP4.28
TPSA121.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile (CID 54711605) is 6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile is N#Cc1ccc(S(=O)(=O)Cc2cccc(C(c3c(O)c4ccccc4oc3=O)C3CC3)c2)nc1.
What is the InChIKey of 6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile?
The InChIKey is GSTUBFJZGFVJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5S/c27-13-17-8-11-22(28-14-17)34(31,32)15-16-4-3-5-19(12-16)23(18-9-10-18)24-25(29)20-6-1-2-7-21(20)33-26(24)30/h1-8,11-12,14,18,23,29H,9-10,15H2.
What are the key properties of 6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile?
6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile has a molecular weight of 472.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile is sourced from PubChem (CID 54711605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).