2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile

C24H16BrN5O2S — CID 1022419

IUPAC2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)nc(S[C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)c2C#N)cc1
InChIInChI=1S/C24H16BrN5O2S/c1-13-2-4-14(5-3-13)21-17(11-26)22(28)29-23(18(21)12-27)33-19-10-20(31)30(24(19)32)16-8-6-15(25)7-9-16/h2-9,19H,10H2,1H3,(H2,28,29)/t19-/m0/s1
InChIKeyNFUYRYPOHPHCIV-IBGZPJMESA-N
MW518.40 g/mol
LogP4.57
Rot. Bonds4

About 2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 1022419) has the molecular formula C24H16BrN5O2S and a molecular weight of 518.40 g/mol. Its IUPAC name is 2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
PubChem CID1022419
Molecular FormulaC24H16BrN5O2S
Molecular Weight518.40 g/mol
Exact Mass517.02
IUPAC Name2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)nc(S[C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)c2C#N)cc1
InChIInChI=1S/C24H16BrN5O2S/c1-13-2-4-14(5-3-13)21-17(11-26)22(28)29-23(18(21)12-27)33-19-10-20(31)30(24(19)32)16-8-6-15(25)7-9-16/h2-9,19H,10H2,1H3,(H2,28,29)/t19-/m0/s1
InChIKeyNFUYRYPOHPHCIV-IBGZPJMESA-N
XLogP4.57
TPSA123.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 1230355
2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 4130151
2-amino-6-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 19058492
2-amino-6-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-4-(furan-2-yl)pyridine-3,5-dicarbonitrile
CID 23916833
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171897
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172626
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21173019
2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile
CID 98749122
ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92542079
2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile
CID 99129698
[2-(4-bromophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170832
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 4570698

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile (CID 1022419) is 2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile is Cc1ccc(-c2c(C#N)c(N)nc(S[C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)c2C#N)cc1.
What is the InChIKey of 2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is NFUYRYPOHPHCIV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H16BrN5O2S/c1-13-2-4-14(5-3-13)21-17(11-26)22(28)29-23(18(21)12-27)33-19-10-20(31)30(24(19)32)16-8-6-15(25)7-9-16/h2-9,19H,10H2,1H3,(H2,28,29)/t19-/m0/s1.
What are the key properties of 2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 518.40 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 1022419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).