1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea

C22H27N3O2S — CID 20924552

IUPAC1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea
SMILESCC(C)Cn1cc(NC(=O)NC(c2cccs2)C(C)C)c2ccccc2c1=O
InChIInChI=1S/C22H27N3O2S/c1-14(2)12-25-13-18(16-8-5-6-9-17(16)21(25)26)23-22(27)24-20(15(3)4)19-10-7-11-28-19/h5-11,13-15,20H,12H2,1-4H3,(H2,23,24,27)
InChIKeyLVUGUQUVBQLHAK-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.24
Rot. Bonds6

About 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea

1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea (PubChem CID 20924552) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea
PubChem CID20924552
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea
SMILESCC(C)Cn1cc(NC(=O)NC(c2cccs2)C(C)C)c2ccccc2c1=O
InChIInChI=1S/C22H27N3O2S/c1-14(2)12-25-13-18(16-8-5-6-9-17(16)21(25)26)23-22(27)24-20(15(3)4)19-10-7-11-28-19/h5-11,13-15,20H,12H2,1-4H3,(H2,23,24,27)
InChIKeyLVUGUQUVBQLHAK-UHFFFAOYSA-N
XLogP5.24
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea?
The IUPAC name of 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea (CID 20924552) is 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea.
What is the SMILES notation for 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea?
The canonical SMILES for 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea is CC(C)Cn1cc(NC(=O)NC(c2cccs2)C(C)C)c2ccccc2c1=O.
What is the InChIKey of 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea?
The InChIKey is LVUGUQUVBQLHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-14(2)12-25-13-18(16-8-5-6-9-17(16)21(25)26)23-22(27)24-20(15(3)4)19-10-7-11-28-19/h5-11,13-15,20H,12H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea?
1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea has a molecular weight of 397.54 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(2-methyl-1-thiophen-2-ylpropyl)urea is sourced from PubChem (CID 20924552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).