N-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C28H24N4O3S — CID 23745611

IUPACN-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)CC(Sc3nc4c(cc3C#N)CC(c3ccccc3)CC4)C2=O)cc1
InChIInChI=1S/C28H24N4O3S/c1-17(33)30-22-8-10-23(11-9-22)32-26(34)15-25(28(32)35)36-27-21(16-29)14-20-13-19(7-12-24(20)31-27)18-5-3-2-4-6-18/h2-6,8-11,14,19,25H,7,12-13,15H2,1H3,(H,30,33)
InChIKeyAXDICNBROAUXDO-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.61
Rot. Bonds5

About N-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 23745611) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID23745611
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC NameN-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)CC(Sc3nc4c(cc3C#N)CC(c3ccccc3)CC4)C2=O)cc1
InChIInChI=1S/C28H24N4O3S/c1-17(33)30-22-8-10-23(11-9-22)32-26(34)15-25(28(32)35)36-27-21(16-29)14-20-13-19(7-12-24(20)31-27)18-5-3-2-4-6-18/h2-6,8-11,14,19,25H,7,12-13,15H2,1H3,(H,30,33)
InChIKeyAXDICNBROAUXDO-UHFFFAOYSA-N
XLogP4.61
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1022398
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 4519360
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1128949
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 11840046
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-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 19058486
[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
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23830462
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid
CID 53269842
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 25048888

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 23745611) is N-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)CC(Sc3nc4c(cc3C#N)CC(c3ccccc3)CC4)C2=O)cc1.
What is the InChIKey of N-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is AXDICNBROAUXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-17(33)30-22-8-10-23(11-9-22)32-26(34)15-25(28(32)35)36-27-21(16-29)14-20-13-19(7-12-24(20)31-27)18-5-3-2-4-6-18/h2-6,8-11,14,19,25H,7,12-13,15H2,1H3,(H,30,33).
What are the key properties of N-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 496.59 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 23745611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).