2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C20H19N3O3S — CID 1070828

IUPAC2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCCOc1ccc(N2C(=O)C[C@H](Sc3nc(C)cc(C)c3C#N)C2=O)cc1
InChIInChI=1S/C20H19N3O3S/c1-4-26-15-7-5-14(6-8-15)23-18(24)10-17(20(23)25)27-19-16(11-21)12(2)9-13(3)22-19/h5-9,17H,4,10H2,1-3H3/t17-/m0/s1
InChIKeyOHRYIVLVDUOWTP-KRWDZBQOSA-N
MW381.46 g/mol
LogP3.39
Rot. Bonds5

About 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 1070828) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID1070828
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCCOc1ccc(N2C(=O)C[C@H](Sc3nc(C)cc(C)c3C#N)C2=O)cc1
InChIInChI=1S/C20H19N3O3S/c1-4-26-15-7-5-14(6-8-15)23-18(24)10-17(20(23)25)27-19-16(11-21)12(2)9-13(3)22-19/h5-9,17H,4,10H2,1-3H3/t17-/m0/s1
InChIKeyOHRYIVLVDUOWTP-KRWDZBQOSA-N
XLogP3.39
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 1230373
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 1230314
phenacyl 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099981
[2-(4-bromophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170832
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 1230316
2-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 1070835
2-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 41210544
(3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1338948
[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-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 4130151
2-amino-6-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile
CID 98749122
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172285

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 1070828) is 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is CCOc1ccc(N2C(=O)C[C@H](Sc3nc(C)cc(C)c3C#N)C2=O)cc1.
What is the InChIKey of 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is OHRYIVLVDUOWTP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-4-26-15-7-5-14(6-8-15)23-18(24)10-17(20(23)25)27-19-16(11-21)12(2)9-13(3)22-19/h5-9,17H,4,10H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 381.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 1070828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).