(6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H19N3O2S — CID 1022398

IUPAC(6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC[C@@H]1CCc2nc(S[C@H]3CC(=O)N(c4ccccc4)C3=O)c(C#N)cc2C1
InChIInChI=1S/C21H19N3O2S/c1-13-7-8-17-14(9-13)10-15(12-22)20(23-17)27-18-11-19(25)24(21(18)26)16-5-3-2-4-6-16/h2-6,10,13,18H,7-9,11H2,1H3/t13-,18+/m1/s1
InChIKeyAFKSUMBFJPLSIY-ACJLOTCBSA-N
MW377.47 g/mol
LogP3.50
Rot. Bonds3

About (6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

(6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1022398) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is (6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1022398
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name(6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC[C@@H]1CCc2nc(S[C@H]3CC(=O)N(c4ccccc4)C3=O)c(C#N)cc2C1
InChIInChI=1S/C21H19N3O2S/c1-13-7-8-17-14(9-13)10-15(12-22)20(23-17)27-18-11-19(25)24(21(18)26)16-5-3-2-4-6-16/h2-6,10,13,18H,7-9,11H2,1H3/t13-,18+/m1/s1
InChIKeyAFKSUMBFJPLSIY-ACJLOTCBSA-N
XLogP3.50
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 11840046
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1128949
2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 19058486
N-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23745611
2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 1230338
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
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-6-phenylpyridine-3-carbonitrile
CID 6737903
2-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 41210544
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 4570698
2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 1230644
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172484

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1022398) is (6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is C[C@@H]1CCc2nc(S[C@H]3CC(=O)N(c4ccccc4)C3=O)c(C#N)cc2C1.
What is the InChIKey of (6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is AFKSUMBFJPLSIY-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-13-7-8-17-14(9-13)10-15(12-22)20(23-17)27-18-11-19(25)24(21(18)26)16-5-3-2-4-6-16/h2-6,10,13,18H,7-9,11H2,1H3/t13-,18+/m1/s1.
What are the key properties of (6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
(6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 377.47 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1022398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).