6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one

C18H21BrN2O3S — CID 35499550

IUPAC6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one
SMILESCOCCn1c(S[C@@H]2CCCCCC2=O)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H21BrN2O3S/c1-24-10-9-21-17(23)13-11-12(19)7-8-14(13)20-18(21)25-16-6-4-2-3-5-15(16)22/h7-8,11,16H,2-6,9-10H2,1H3/t16-/m1/s1
InChIKeyTWBWIGVCSJLUKS-MRXNPFEDSA-N
MW425.35 g/mol
LogP3.80
Rot. Bonds5

About 6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one

6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one (PubChem CID 35499550) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is 6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one
PubChem CID35499550
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC Name6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one
SMILESCOCCn1c(S[C@@H]2CCCCCC2=O)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H21BrN2O3S/c1-24-10-9-21-17(23)13-11-12(19)7-8-14(13)20-18(21)25-16-6-4-2-3-5-15(16)22/h7-8,11,16H,2-6,9-10H2,1H3/t16-/m1/s1
InChIKeyTWBWIGVCSJLUKS-MRXNPFEDSA-N
XLogP3.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 42323568
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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
2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one
CID 43055116
6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 55525202
3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one
CID 3257790
(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
11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7681563
6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112785030
3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 32864447

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one?
The IUPAC name of 6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one (CID 35499550) is 6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one is COCCn1c(S[C@@H]2CCCCCC2=O)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one?
The InChIKey is TWBWIGVCSJLUKS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c1-24-10-9-21-17(23)13-11-12(19)7-8-14(13)20-18(21)25-16-6-4-2-3-5-15(16)22/h7-8,11,16H,2-6,9-10H2,1H3/t16-/m1/s1.
What are the key properties of 6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one?
6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one has a molecular weight of 425.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 35499550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).