4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile

C113H83F2N9O5S5 — CID 161135795

IUPAC4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile
SMILESCC(=O)C(F)(F)CCSc1ccncc1-c1ccc(C#N)c2ccccc12.CC(=O)CC1(CSc2ccccc2-c2ccc(C#N)cc2)CC1.CC(=O)c1ccc(Sc2ccncc2-c2ccc(C#N)c3ccccc23)cc1.CC(=O)c1cccc(Sc2ccncc2-c2ccc(C#N)c3ccccc23)c1.CC(=O)c1ccccc1Sc1ccncc1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/3C24H16N2OS.C21H16F2N2OS.C20H19NOS/c1-16(27)17-5-4-6-19(13-17)28-24-11-12-26-15-23(24)22-10-9-18(14-25)20-7-2-3-8-21(20)22;1-16(27)18-6-4-5-9-23(18)28-24-12-13-26-15-22(24)21-11-10-17(14-25)19-7-2-3-8-20(19)21;1-16(27)17-6-9-19(10-7-17)28-24-12-13-26-15-23(24)22-11-8-18(14-25)20-4-2-3-5-21(20)22;1-14(26)21(22,23)9-11-27-20-8-10-25-13-19(20)18-7-6-15(12-24)16-4-2-3-5-17(16)18;1-15(22)12-20(10-11-20)14-23-19-5-3-2-4-18(19)17-8-6-16(13-21)7-9-17/h3*2-13,15H,1H3;2-8,10,13H,9,11H2,1H3;2-9H,10-12,14H2,1H3
InChIKeyUMTVJVUFFHCUMO-UHFFFAOYSA-N
MW1845.30 g/mol
LogP28.94
Rot. Bonds24

About 4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile

4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile (PubChem CID 161135795) has the molecular formula C113H83F2N9O5S5 and a molecular weight of 1845.30 g/mol. Its IUPAC name is 4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile
PubChem CID161135795
Molecular FormulaC113H83F2N9O5S5
Molecular Weight1845.30 g/mol
Exact Mass1843.51
IUPAC Name4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile
SMILESCC(=O)C(F)(F)CCSc1ccncc1-c1ccc(C#N)c2ccccc12.CC(=O)CC1(CSc2ccccc2-c2ccc(C#N)cc2)CC1.CC(=O)c1ccc(Sc2ccncc2-c2ccc(C#N)c3ccccc23)cc1.CC(=O)c1cccc(Sc2ccncc2-c2ccc(C#N)c3ccccc23)c1.CC(=O)c1ccccc1Sc1ccncc1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/3C24H16N2OS.C21H16F2N2OS.C20H19NOS/c1-16(27)17-5-4-6-19(13-17)28-24-11-12-26-15-23(24)22-10-9-18(14-25)20-7-2-3-8-21(20)22;1-16(27)18-6-4-5-9-23(18)28-24-12-13-26-15-22(24)21-11-10-17(14-25)19-7-2-3-8-20(19)21;1-16(27)17-6-9-19(10-7-17)28-24-12-13-26-15-23(24)22-11-8-18(14-25)20-4-2-3-5-21(20)22;1-14(26)21(22,23)9-11-27-20-8-10-25-13-19(20)18-7-6-15(12-24)16-4-2-3-5-17(16)18;1-15(22)12-20(10-11-20)14-23-19-5-3-2-4-18(19)17-8-6-16(13-21)7-9-17/h3*2-13,15H,1H3;2-8,10,13H,9,11H2,1H3;2-9H,10-12,14H2,1H3
InChIKeyUMTVJVUFFHCUMO-UHFFFAOYSA-N
XLogP28.94
TPSA255.86 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001845.30
LogP ≤ 528.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile (CID 161135795) is 4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile is CC(=O)C(F)(F)CCSc1ccncc1-c1ccc(C#N)c2ccccc12.CC(=O)CC1(CSc2ccccc2-c2ccc(C#N)cc2)CC1.CC(=O)c1ccc(Sc2ccncc2-c2ccc(C#N)c3ccccc23)cc1.CC(=O)c1cccc(Sc2ccncc2-c2ccc(C#N)c3ccccc23)c1.CC(=O)c1ccccc1Sc1ccncc1-c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile?
The InChIKey is UMTVJVUFFHCUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H16N2OS.C21H16F2N2OS.C20H19NOS/c1-16(27)17-5-4-6-19(13-17)28-24-11-12-26-15-23(24)22-10-9-18(14-25)20-7-2-3-8-21(20)22;1-16(27)18-6-4-5-9-23(18)28-24-12-13-26-15-22(24)21-11-10-17(14-25)19-7-2-3-8-20(19)21;1-16(27)17-6-9-19(10-7-17)28-24-12-13-26-15-23(24)22-11-8-18(14-25)20-4-2-3-5-21(20)22;1-14(26)21(22,23)9-11-27-20-8-10-25-13-19(20)18-7-6-15(12-24)16-4-2-3-5-17(16)18;1-15(22)12-20(10-11-20)14-23-19-5-3-2-4-18(19)17-8-6-16(13-21)7-9-17/h3*2-13,15H,1H3;2-8,10,13H,9,11H2,1H3;2-9H,10-12,14H2,1H3.
What are the key properties of 4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile?
4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile has a molecular weight of 1845.30 g/mol, XLogP of 28.94, 24 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(4-acetylphenyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile;4-[2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile is sourced from PubChem (CID 161135795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).