4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one

C21H22N2O2S2 — CID 43049809

IUPAC4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1ccc(N2CC(C(=O)N3CCCSc4ccccc43)CC2=O)cc1
InChIInChI=1S/C21H22N2O2S2/c1-26-17-9-7-16(8-10-17)23-14-15(13-20(23)24)21(25)22-11-4-12-27-19-6-3-2-5-18(19)22/h2-3,5-10,15H,4,11-14H2,1H3
InChIKeyCMBSLWYKDBIYTR-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.29
Rot. Bonds3

About 4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one

4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 43049809) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
PubChem CID43049809
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1ccc(N2CC(C(=O)N3CCCSc4ccccc43)CC2=O)cc1
InChIInChI=1S/C21H22N2O2S2/c1-26-17-9-7-16(8-10-17)23-14-15(13-20(23)24)21(25)22-11-4-12-27-19-6-3-2-5-18(19)22/h2-3,5-10,15H,4,11-14H2,1H3
InChIKeyCMBSLWYKDBIYTR-UHFFFAOYSA-N
XLogP4.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide
CID 39911262
1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one
CID 55623585
(4R)-4-(2,3-dihydroindole-1-carbonyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 26290450
(4R)-1-(4-chlorophenyl)-4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrrolidin-2-one
CID 7337151
1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 55979776
4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 56503822
4-(4-cyclopentylpiperazine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 55584434
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 55543629
1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
CID 10353467
4-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid
CID 119215873
(4S)-4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 35503338

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one (CID 43049809) is 4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one is CSc1ccc(N2CC(C(=O)N3CCCSc4ccccc43)CC2=O)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is CMBSLWYKDBIYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-26-17-9-7-16(8-10-17)23-14-15(13-20(23)24)21(25)22-11-4-12-27-19-6-3-2-5-18(19)22/h2-3,5-10,15H,4,11-14H2,1H3.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 398.55 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 43049809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).