9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]

C18H17BrN2OS — CID 3121991

IUPAC9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
SMILESBrc1ccc2c(c1)C1CC(c3cccs3)=NN1C1(CCCC1)O2
InChIInChI=1S/C18H17BrN2OS/c19-12-5-6-16-13(10-12)15-11-14(17-4-3-9-23-17)20-21(15)18(22-16)7-1-2-8-18/h3-6,9-10,15H,1-2,7-8,11H2
InChIKeyPJBZLJFOGKRILT-UHFFFAOYSA-N
MW389.32 g/mol
LogP5.32
Rot. Bonds1

About 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]

9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] (PubChem CID 3121991) has the molecular formula C18H17BrN2OS and a molecular weight of 389.32 g/mol. Its IUPAC name is 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane].

Molecular Properties

Compound Name9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
PubChem CID3121991
Molecular FormulaC18H17BrN2OS
Molecular Weight389.32 g/mol
Exact Mass388.02
IUPAC Name9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
SMILESBrc1ccc2c(c1)C1CC(c3cccs3)=NN1C1(CCCC1)O2
InChIInChI=1S/C18H17BrN2OS/c19-12-5-6-16-13(10-12)15-11-14(17-4-3-9-23-17)20-21(15)18(22-16)7-1-2-8-18/h3-6,9-10,15H,1-2,7-8,11H2
InChIKeyPJBZLJFOGKRILT-UHFFFAOYSA-N
XLogP5.32
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.32
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
The IUPAC name of 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] (CID 3121991) is 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane].
What is the SMILES notation for 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
The canonical SMILES for 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] is Brc1ccc2c(c1)C1CC(c3cccs3)=NN1C1(CCCC1)O2.
What is the InChIKey of 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
The InChIKey is PJBZLJFOGKRILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2OS/c19-12-5-6-16-13(10-12)15-11-14(17-4-3-9-23-17)20-21(15)18(22-16)7-1-2-8-18/h3-6,9-10,15H,1-2,7-8,11H2.
What are the key properties of 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] has a molecular weight of 389.32 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] is sourced from PubChem (CID 3121991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).