1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one

C20H22N2O3S2 — CID 56571134

IUPAC1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one
SMILESCc1ccc(N2C(=O)CC(C(=O)N3CCS(=O)CC3)C2c2cccs2)cc1
InChIInChI=1S/C20H22N2O3S2/c1-14-4-6-15(7-5-14)22-18(23)13-16(19(22)17-3-2-10-26-17)20(24)21-8-11-27(25)12-9-21/h2-7,10,16,19H,8-9,11-13H2,1H3
InChIKeyGCGRSLCKYOVPHV-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.74
Rot. Bonds3

About 1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one

1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one (PubChem CID 56571134) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one
PubChem CID56571134
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one
SMILESCc1ccc(N2C(=O)CC(C(=O)N3CCS(=O)CC3)C2c2cccs2)cc1
InChIInChI=1S/C20H22N2O3S2/c1-14-4-6-15(7-5-14)22-18(23)13-16(19(22)17-3-2-10-26-17)20(24)21-8-11-27(25)12-9-21/h2-7,10,16,19H,8-9,11-13H2,1H3
InChIKeyGCGRSLCKYOVPHV-UHFFFAOYSA-N
XLogP2.74
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one?
The IUPAC name of 1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one (CID 56571134) is 1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one is Cc1ccc(N2C(=O)CC(C(=O)N3CCS(=O)CC3)C2c2cccs2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one?
The InChIKey is GCGRSLCKYOVPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-14-4-6-15(7-5-14)22-18(23)13-16(19(22)17-3-2-10-26-17)20(24)21-8-11-27(25)12-9-21/h2-7,10,16,19H,8-9,11-13H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one?
1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one has a molecular weight of 402.54 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one is sourced from PubChem (CID 56571134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).