6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one

C14H14BrN3O4S — CID 56519020

IUPAC6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccc(Br)cc2c1=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C14H14BrN3O4S/c15-10-1-2-12-11(7-10)14(20)18(9-16-12)8-13(19)17-3-5-23(21,22)6-4-17/h1-2,7,9H,3-6,8H2
InChIKeyLQGCODMCRNXIGT-UHFFFAOYSA-N
MW400.25 g/mol
LogP0.42
Rot. Bonds2

About 6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one

6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one (PubChem CID 56519020) has the molecular formula C14H14BrN3O4S and a molecular weight of 400.25 g/mol. Its IUPAC name is 6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one
PubChem CID56519020
Molecular FormulaC14H14BrN3O4S
Molecular Weight400.25 g/mol
Exact Mass398.99
IUPAC Name6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccc(Br)cc2c1=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C14H14BrN3O4S/c15-10-1-2-12-11(7-10)14(20)18(9-16-12)8-13(19)17-3-5-23(21,22)6-4-17/h1-2,7,9H,3-6,8H2
InChIKeyLQGCODMCRNXIGT-UHFFFAOYSA-N
XLogP0.42
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-(2-oxo-2-piperazin-1-ylethyl)quinazolin-4-one
CID 62050317
6-bromo-3-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 119561032
methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate
CID 7886638
4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55718407
6-bromo-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]quinazolin-4-one
CID 51196186
6-bromo-3-[2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 124620535
3-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-6-bromoquinazolin-4-one
CID 119378564
6-bromo-3-[2-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 124612752
(2S)-1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119365735
6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one
CID 38916469
6-bromo-3-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]quinazolin-4-one
CID 46460291
2-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropylacetamide
CID 7886546

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one (CID 56519020) is 6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one is O=C(Cn1cnc2ccc(Br)cc2c1=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one?
The InChIKey is LQGCODMCRNXIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O4S/c15-10-1-2-12-11(7-10)14(20)18(9-16-12)8-13(19)17-3-5-23(21,22)6-4-17/h1-2,7,9H,3-6,8H2.
What are the key properties of 6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one?
6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one has a molecular weight of 400.25 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 56519020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).