4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one

C20H22N2O4S2 — CID 121191465

IUPAC4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2ccccc2)C1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C20H22N2O4S2/c23-19-13-15(14-22(19)16-5-2-1-3-6-16)20(24)21-9-8-18(17-7-4-11-27-17)28(25,26)12-10-21/h1-7,11,15,18H,8-10,12-14H2
InChIKeyHRRHTXGFMPOHFD-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.49
Rot. Bonds3

About 4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one

4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one (PubChem CID 121191465) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one
PubChem CID121191465
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2ccccc2)C1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C20H22N2O4S2/c23-19-13-15(14-22(19)16-5-2-1-3-6-16)20(24)21-9-8-18(17-7-4-11-27-17)28(25,26)12-10-21/h1-7,11,15,18H,8-10,12-14H2
InChIKeyHRRHTXGFMPOHFD-UHFFFAOYSA-N
XLogP2.49
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one with MolForge

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Related Compounds

1-(3-bromophenyl)-4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)pyrrolidin-2-one
CID 121191811
1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 121192399
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
(4S)-1-phenyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 29137343
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 29140001
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 121191531
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone
CID 121191418
(4R)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 9350587
[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
CID 129357176
4-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 17118737
(3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191385

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one?
The IUPAC name of 4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one (CID 121191465) is 4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one?
The canonical SMILES for 4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one is O=C(C1CC(=O)N(c2ccccc2)C1)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one?
The InChIKey is HRRHTXGFMPOHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c23-19-13-15(14-22(19)16-5-2-1-3-6-16)20(24)21-9-8-18(17-7-4-11-27-17)28(25,26)12-10-21/h1-7,11,15,18H,8-10,12-14H2.
What are the key properties of 4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one?
4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one has a molecular weight of 418.54 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 121191465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).