N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide

C18H24N2O3S — CID 94816368

IUPACN-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCC[C@@H](C)Sc1ccc(NC(=O)CCN2C(=O)CCC2=O)c(C)c1
InChIInChI=1S/C18H24N2O3S/c1-4-13(3)24-14-5-6-15(12(2)11-14)19-16(21)9-10-20-17(22)7-8-18(20)23/h5-6,11,13H,4,7-10H2,1-3H3,(H,19,21)/t13-/m1/s1
InChIKeyRQLMUWGDTYMNNU-CYBMUJFWSA-N
MW348.47 g/mol
LogP3.36
Rot. Bonds7

About N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide

N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 94816368) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
PubChem CID94816368
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC NameN-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCC[C@@H](C)Sc1ccc(NC(=O)CCN2C(=O)CCC2=O)c(C)c1
InChIInChI=1S/C18H24N2O3S/c1-4-13(3)24-14-5-6-15(12(2)11-14)19-16(21)9-10-20-17(22)7-8-18(20)23/h5-6,11,13H,4,7-10H2,1-3H3,(H,19,21)/t13-/m1/s1
InChIKeyRQLMUWGDTYMNNU-CYBMUJFWSA-N
XLogP3.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide (CID 94816368) is N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide is CC[C@@H](C)Sc1ccc(NC(=O)CCN2C(=O)CCC2=O)c(C)c1.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide?
The InChIKey is RQLMUWGDTYMNNU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-4-13(3)24-14-5-6-15(12(2)11-14)19-16(21)9-10-20-17(22)7-8-18(20)23/h5-6,11,13H,4,7-10H2,1-3H3,(H,19,21)/t13-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide?
N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 348.47 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 94816368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).