1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea

C20H21N3O4S — CID 127871854

IUPAC1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea
SMILESCC1CC(NC(=O)NC2CS(=O)(=O)c3ccccc32)C(=O)N1c1ccccc1
InChIInChI=1S/C20H21N3O4S/c1-13-11-16(19(24)23(13)14-7-3-2-4-8-14)21-20(25)22-17-12-28(26,27)18-10-6-5-9-15(17)18/h2-10,13,16-17H,11-12H2,1H3,(H2,21,22,25)
InChIKeyLHGAYCSNZMXZJA-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.01
Rot. Bonds3

About 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea

1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea (PubChem CID 127871854) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea
PubChem CID127871854
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea
SMILESCC1CC(NC(=O)NC2CS(=O)(=O)c3ccccc32)C(=O)N1c1ccccc1
InChIInChI=1S/C20H21N3O4S/c1-13-11-16(19(24)23(13)14-7-3-2-4-8-14)21-20(25)22-17-12-28(26,27)18-10-6-5-9-15(17)18/h2-10,13,16-17H,11-12H2,1H3,(H2,21,22,25)
InChIKeyLHGAYCSNZMXZJA-UHFFFAOYSA-N
XLogP2.01
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea (CID 127871854) is 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea is CC1CC(NC(=O)NC2CS(=O)(=O)c3ccccc32)C(=O)N1c1ccccc1.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea?
The InChIKey is LHGAYCSNZMXZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-11-16(19(24)23(13)14-7-3-2-4-8-14)21-20(25)22-17-12-28(26,27)18-10-6-5-9-15(17)18/h2-10,13,16-17H,11-12H2,1H3,(H2,21,22,25).
What are the key properties of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea?
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea has a molecular weight of 399.47 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea is sourced from PubChem (CID 127871854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).