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

C20H19N3O3S — CID 1070846

IUPAC2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
SMILESCCCc1ccc(C#N)c(S[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)n1
InChIInChI=1S/C20H19N3O3S/c1-3-4-14-6-5-13(12-21)19(22-14)27-17-11-18(24)23(20(17)25)15-7-9-16(26-2)10-8-15/h5-10,17H,3-4,11H2,1-2H3/t17-/m0/s1
InChIKeySUGAQCQEHDWPMD-KRWDZBQOSA-N
MW381.46 g/mol
LogP3.34
Rot. Bonds6

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

2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile (PubChem CID 1070846) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
PubChem CID1070846
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
SMILESCCCc1ccc(C#N)c(S[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)n1
InChIInChI=1S/C20H19N3O3S/c1-3-4-14-6-5-13(12-21)19(22-14)27-17-11-18(24)23(20(17)25)15-7-9-16(26-2)10-8-15/h5-10,17H,3-4,11H2,1-2H3/t17-/m0/s1
InChIKeySUGAQCQEHDWPMD-KRWDZBQOSA-N
XLogP3.34
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.34
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-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 23917057
2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 23861067
2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 1070849
2-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 1070835
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169487
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 1230314
6-(4-chlorophenyl)-2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carbonitrile
CID 125117518
2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1230310
2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 3137800
6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile
CID 18893827
2-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 1230316
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169180

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile (CID 1070846) is 2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile is CCCc1ccc(C#N)c(S[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)n1.
What is the InChIKey of 2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile?
The InChIKey is SUGAQCQEHDWPMD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-3-4-14-6-5-13(12-21)19(22-14)27-17-11-18(24)23(20(17)25)15-7-9-16(26-2)10-8-15/h5-10,17H,3-4,11H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile?
2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile has a molecular weight of 381.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile is sourced from PubChem (CID 1070846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).