2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile

C31H27N5O3S2 — CID 143847308

IUPAC2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](Oc3ccc(-c4c(C#N)c(N)nc(SCc5ccccc5)c4C#N)cc3)C2)cc1
InChIInChI=1S/C31H27N5O3S2/c1-21-7-13-26(14-8-21)41(37,38)36-16-15-25(19-36)39-24-11-9-23(10-12-24)29-27(17-32)30(34)35-31(28(29)18-33)40-20-22-5-3-2-4-6-22/h2-14,25H,15-16,19-20H2,1H3,(H2,34,35)/t25-/m1/s1
InChIKeyJWEVCCCOMHRKLP-RUZDIDTESA-N
MW581.72 g/mol
LogP5.52
Rot. Bonds8

About 2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile

2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile (PubChem CID 143847308) has the molecular formula C31H27N5O3S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is 2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile
PubChem CID143847308
Molecular FormulaC31H27N5O3S2
Molecular Weight581.72 g/mol
Exact Mass581.16
IUPAC Name2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](Oc3ccc(-c4c(C#N)c(N)nc(SCc5ccccc5)c4C#N)cc3)C2)cc1
InChIInChI=1S/C31H27N5O3S2/c1-21-7-13-26(14-8-21)41(37,38)36-16-15-25(19-36)39-24-11-9-23(10-12-24)29-27(17-32)30(34)35-31(28(29)18-33)40-20-22-5-3-2-4-6-22/h2-14,25H,15-16,19-20H2,1H3,(H2,34,35)/t25-/m1/s1
InChIKeyJWEVCCCOMHRKLP-RUZDIDTESA-N
XLogP5.52
TPSA133.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
2-amino-6-benzylsulfanyl-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710171
2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile
CID 68706205
bis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide
CID 163330848
2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
CID 140560692
3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461433
benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate
CID 1076770
2-amino-6-(1H-indol-4-ylmethylsulfanyl)-4-[4-(oxolan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile
CID 169151756
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270
2-amino-4-(4-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile
CID 660824
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
2-amino-6-benzylsulfanyl-4-ethylpyridine-3,5-dicarbonitrile
CID 745538

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile (CID 143847308) is 2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile is Cc1ccc(S(=O)(=O)N2CC[C@@H](Oc3ccc(-c4c(C#N)c(N)nc(SCc5ccccc5)c4C#N)cc3)C2)cc1.
What is the InChIKey of 2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile?
The InChIKey is JWEVCCCOMHRKLP-RUZDIDTESA-N. The full InChI is InChI=1S/C31H27N5O3S2/c1-21-7-13-26(14-8-21)41(37,38)36-16-15-25(19-36)39-24-11-9-23(10-12-24)29-27(17-32)30(34)35-31(28(29)18-33)40-20-22-5-3-2-4-6-22/h2-14,25H,15-16,19-20H2,1H3,(H2,34,35)/t25-/m1/s1.
What are the key properties of 2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile?
2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 581.72 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 143847308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).