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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Related Compounds

6-Amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)-phenyl]-2-methyl-4H-pyran-3-carboxylic acid methyl ester
CID 3125638
ethyl 6-amino-5-cyano-4-[4-methoxy-3-(2-pyridylthiomethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate
CID 3125646
ethyl 6-amino-5-cyano-4-{4-methoxy-3-[(2-pyridinylsulfanyl)methyl]phenyl}-2-methyl-4H-pyran-3-carboxylate
CID 3802867
prop-2-en-1-yl 6-amino-5-cyano-4-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-2-methyl-4H-pyran-3-carboxylate
CID 4366249
3,3'-((4-methoxy-3-((pyridin-2-ylthio)methyl)phenyl)methylene)bis(4-hydroxy-2H-chromen-2-one)
CID 54688142
2-amino-4-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
CID 4438948
2-{[(5,7-Dihydroxy-2-oxo-2 h-chromen-4-yl)methyl]sulfanyl} pyridine-3-carbonitrile
CID 129872760
4-[(3-Cyanopyridin-2-yl)thiomethyl]coumarin
CID 129874448
[2-[2-[(Methyl-oxo-pyridin-2-yl-lambda6-sulfanylidene)amino]-2-oxo-1-phenylethyl]phenyl] acetate
CID 135068790
Ethyl 3-cyano-2-imino-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-6-phenyl-3,4-dihydropyran-5-carboxylate
CID 145922930
ethyl 6-amino-5-cyano-4-{4-methoxy-3-[(2-pyridinylsulfanyl)methyl]phenyl}-2-phenyl-4H-pyran-3-carboxylate
CID 4220050
3-[Cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54711510

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).