1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea

C17H17N3O2S — CID 6625825

IUPAC1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea
SMILESCn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O
InChIInChI=1S/C17H17N3O2S/c1-20-10-15(13-4-2-3-5-14(13)16(20)21)19-17(22)18-8-6-12-7-9-23-11-12/h2-5,7,9-11H,6,8H2,1H3,(H2,18,19,22)
InChIKeyUBJPFOQIBPUPJF-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.96
Rot. Bonds4

About 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea

1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea (PubChem CID 6625825) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea.

Molecular Properties

Compound Name1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea
PubChem CID6625825
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea
SMILESCn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O
InChIInChI=1S/C17H17N3O2S/c1-20-10-15(13-4-2-3-5-14(13)16(20)21)19-17(22)18-8-6-12-7-9-23-11-12/h2-5,7,9-11H,6,8H2,1H3,(H2,18,19,22)
InChIKeyUBJPFOQIBPUPJF-UHFFFAOYSA-N
XLogP2.96
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea?
The IUPAC name of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea (CID 6625825) is 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea.
What is the SMILES notation for 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea?
The canonical SMILES for 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea is Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O.
What is the InChIKey of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea?
The InChIKey is UBJPFOQIBPUPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-20-10-15(13-4-2-3-5-14(13)16(20)21)19-17(22)18-8-6-12-7-9-23-11-12/h2-5,7,9-11H,6,8H2,1H3,(H2,18,19,22).
What are the key properties of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea?
1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea has a molecular weight of 327.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-(2-thiophen-3-ylethyl)urea is sourced from PubChem (CID 6625825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).