6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one

C12H10BrFN2OS — CID 136743812

IUPAC6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]c([C@H]2CCCS2)nc2cc(F)c(Br)cc12
InChIInChI=1S/C12H10BrFN2OS/c13-7-4-6-9(5-8(7)14)15-11(16-12(6)17)10-2-1-3-18-10/h4-5,10H,1-3H2,(H,15,16,17)/t10-/m1/s1
InChIKeyKVLZEVIEBRCGOV-SNVBAGLBSA-N
MW329.19 g/mol
LogP3.39
Rot. Bonds1

About 6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one

6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one (PubChem CID 136743812) has the molecular formula C12H10BrFN2OS and a molecular weight of 329.19 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one
PubChem CID136743812
Molecular FormulaC12H10BrFN2OS
Molecular Weight329.19 g/mol
Exact Mass327.97
IUPAC Name6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]c([C@H]2CCCS2)nc2cc(F)c(Br)cc12
InChIInChI=1S/C12H10BrFN2OS/c13-7-4-6-9(5-8(7)14)15-11(16-12(6)17)10-2-1-3-18-10/h4-5,10H,1-3H2,(H,15,16,17)/t10-/m1/s1
InChIKeyKVLZEVIEBRCGOV-SNVBAGLBSA-N
XLogP3.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-6-fluoro-2-(thiolan-2-yl)-1H-benzimidazole
CID 79630755
6-bromo-7-fluoro-2-methyl-3H-quinazolin-4-one
CID 136675677
5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one
CID 136729636
2-cyclopentyl-6-fluoro-3H-quinazolin-4-one
CID 137190164
5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one
CID 117105856
2-cyclohexyl-5,7-difluoro-3H-quinazolin-4-one
CID 178046211
5-(3-fluorophenyl)-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one
CID 80620344
2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941556
4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one
CID 80621561
2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136783614
2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941325
4-fluoro-2-(thian-2-yl)-1H-benzimidazole
CID 80596390

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one (CID 136743812) is 6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one is O=c1[nH]c([C@H]2CCCS2)nc2cc(F)c(Br)cc12.
What is the InChIKey of 6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one?
The InChIKey is KVLZEVIEBRCGOV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H10BrFN2OS/c13-7-4-6-9(5-8(7)14)15-11(16-12(6)17)10-2-1-3-18-10/h4-5,10H,1-3H2,(H,15,16,17)/t10-/m1/s1.
What are the key properties of 6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one?
6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one has a molecular weight of 329.19 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 136743812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).