1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea

C27H26N4OS2 — CID 138514843

IUPAC1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea
SMILESO=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H26N4OS2/c32-26(31-27-13-16-9-17(14-27)11-18(10-16)15-27)28-19-5-6-20-21(12-19)30-25(23-4-2-8-34-23)24(29-20)22-3-1-7-33-22/h1-8,12,16-18H,9-11,13-15H2,(H2,28,31,32)
InChIKeySCPZMCCNFFWXMO-UHFFFAOYSA-N
MW486.67 g/mol
LogP7.18
Rot. Bonds4

About 1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea

1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea (PubChem CID 138514843) has the molecular formula C27H26N4OS2 and a molecular weight of 486.67 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea
PubChem CID138514843
Molecular FormulaC27H26N4OS2
Molecular Weight486.67 g/mol
Exact Mass486.15
IUPAC Name1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea
SMILESO=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H26N4OS2/c32-26(31-27-13-16-9-17(14-27)11-18(10-16)15-27)28-19-5-6-20-21(12-19)30-25(23-4-2-8-34-23)24(29-20)22-3-1-7-33-22/h1-8,12,16-18H,9-11,13-15H2,(H2,28,31,32)
InChIKeySCPZMCCNFFWXMO-UHFFFAOYSA-N
XLogP7.18
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea (CID 138514843) is 1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea is O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea?
The InChIKey is SCPZMCCNFFWXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS2/c32-26(31-27-13-16-9-17(14-27)11-18(10-16)15-27)28-19-5-6-20-21(12-19)30-25(23-4-2-8-34-23)24(29-20)22-3-1-7-33-22/h1-8,12,16-18H,9-11,13-15H2,(H2,28,31,32).
What are the key properties of 1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea?
1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea has a molecular weight of 486.67 g/mol, XLogP of 7.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea is sourced from PubChem (CID 138514843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).