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7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

C14H13BrN4O2S — CID 95117020

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESO=c1c2cc(Br)ccc2nc2sc(NC[C@H]3CCCO3)nn12
InChIInChI=1S/C14H13BrN4O2S/c15-8-3-4-11-10(6-8)12(20)19-14(17-11)22-13(18-19)16-7-9-2-1-5-21-9/h3-4,6,9H,1-2,5,7H2,(H,16,18)/t9-/m1/s1
InChIKeyCASCSKHILLWTQA-SECBINFHSA-N
MW381.26 g/mol
LogP2.66
Rot. Bonds3

About 7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 95117020) has the molecular formula C14H13BrN4O2S and a molecular weight of 381.26 g/mol. Its IUPAC name is 7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID95117020
Molecular FormulaC14H13BrN4O2S
Molecular Weight381.26 g/mol
Exact Mass379.99
IUPAC Name7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESO=c1c2cc(Br)ccc2nc2sc(NC[C@H]3CCCO3)nn12
InChIInChI=1S/C14H13BrN4O2S/c15-8-3-4-11-10(6-8)12(20)19-14(17-11)22-13(18-19)16-7-9-2-1-5-21-9/h3-4,6,9H,1-2,5,7H2,(H,16,18)/t9-/m1/s1
InChIKeyCASCSKHILLWTQA-SECBINFHSA-N
XLogP2.66
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 95117020) is 7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is O=c1c2cc(Br)ccc2nc2sc(NC[C@H]3CCCO3)nn12.
What is the InChIKey of 7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is CASCSKHILLWTQA-SECBINFHSA-N. The full InChI is InChI=1S/C14H13BrN4O2S/c15-8-3-4-11-10(6-8)12(20)19-14(17-11)22-13(18-19)16-7-9-2-1-5-21-9/h3-4,6,9H,1-2,5,7H2,(H,16,18)/t9-/m1/s1.
What are the key properties of 7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 381.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[[(2R)-oxolan-2-yl]methylamino]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 95117020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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