6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one

C17H20BrN3O3S — CID 42323568

IUPAC6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one
SMILESCOCCn1c(S[C@@H]2CCCCNC2=O)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H20BrN3O3S/c1-24-9-8-21-16(23)12-10-11(18)5-6-13(12)20-17(21)25-14-4-2-3-7-19-15(14)22/h5-6,10,14H,2-4,7-9H2,1H3,(H,19,22)/t14-/m1/s1
InChIKeyPMDZJRYAALDLIH-CQSZACIVSA-N
MW426.34 g/mol
LogP2.57
Rot. Bonds5

About 6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one

6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one (PubChem CID 42323568) has the molecular formula C17H20BrN3O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is 6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one
PubChem CID42323568
Molecular FormulaC17H20BrN3O3S
Molecular Weight426.34 g/mol
Exact Mass425.04
IUPAC Name6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one
SMILESCOCCn1c(S[C@@H]2CCCCNC2=O)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H20BrN3O3S/c1-24-9-8-21-16(23)12-10-11(18)5-6-13(12)20-17(21)25-14-4-2-3-7-19-15(14)22/h5-6,10,14H,2-4,7-9H2,1H3,(H,19,22)/t14-/m1/s1
InChIKeyPMDZJRYAALDLIH-CQSZACIVSA-N
XLogP2.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one
CID 35499550
6-bromo-3-(2-methoxyethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 32865472
2-amino-6-bromo-3-(2-methoxyethyl)quinazolin-4-one
CID 67981775
2-[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyclopropylethyl)acetamide
CID 55403246
(2S)-2-[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide
CID 8643774
6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 31804431
3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 32864447
6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 55525202
6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112785030
6-bromo-3-(2-methoxyethyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 55445339
3-cyclopentyl-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one
CID 42930272
6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38837613

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one?
The IUPAC name of 6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one (CID 42323568) is 6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one is COCCn1c(S[C@@H]2CCCCNC2=O)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one?
The InChIKey is PMDZJRYAALDLIH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20BrN3O3S/c1-24-9-8-21-16(23)12-10-11(18)5-6-13(12)20-17(21)25-14-4-2-3-7-19-15(14)22/h5-6,10,14H,2-4,7-9H2,1H3,(H,19,22)/t14-/m1/s1.
What are the key properties of 6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one?
6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one has a molecular weight of 426.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-methoxyethyl)-2-[(3R)-2-oxoazepan-3-yl]sulfanylquinazolin-4-one is sourced from PubChem (CID 42323568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).