1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea

C22H20N4O2S — CID 59212524

IUPAC1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea
SMILESCc1cc2c(cn1)cc(-c1cc(NC(=O)Nc3cccs3)ccc1C)c(=O)n2C
InChIInChI=1S/C22H20N4O2S/c1-13-6-7-16(24-22(28)25-20-5-4-8-29-20)11-17(13)18-10-15-12-23-14(2)9-19(15)26(3)21(18)27/h4-12H,1-3H3,(H2,24,25,28)
InChIKeyUALBPUYRAXPNOU-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.92
Rot. Bonds3

About 1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea

1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea (PubChem CID 59212524) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea
PubChem CID59212524
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea
SMILESCc1cc2c(cn1)cc(-c1cc(NC(=O)Nc3cccs3)ccc1C)c(=O)n2C
InChIInChI=1S/C22H20N4O2S/c1-13-6-7-16(24-22(28)25-20-5-4-8-29-20)11-17(13)18-10-15-12-23-14(2)9-19(15)26(3)21(18)27/h4-12H,1-3H3,(H2,24,25,28)
InChIKeyUALBPUYRAXPNOU-UHFFFAOYSA-N
XLogP4.92
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea (CID 59212524) is 1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea is Cc1cc2c(cn1)cc(-c1cc(NC(=O)Nc3cccs3)ccc1C)c(=O)n2C.
What is the InChIKey of 1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea?
The InChIKey is UALBPUYRAXPNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-13-6-7-16(24-22(28)25-20-5-4-8-29-20)11-17(13)18-10-15-12-23-14(2)9-19(15)26(3)21(18)27/h4-12H,1-3H3,(H2,24,25,28).
What are the key properties of 1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea?
1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea has a molecular weight of 404.50 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea is sourced from PubChem (CID 59212524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).