[4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone

C22H22BrN3O2S — CID 53021019

IUPAC[4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1cccc2c(Nc3ccc(Br)cc3C)cc(C(=O)N3CCSCC3)nc12
InChIInChI=1S/C22H22BrN3O2S/c1-14-12-15(23)6-7-17(14)24-18-13-19(22(27)26-8-10-29-11-9-26)25-21-16(18)4-3-5-20(21)28-2/h3-7,12-13H,8-11H2,1-2H3,(H,24,25)
InChIKeyNSEYDRJXDAOEAP-UHFFFAOYSA-N
MW472.41 g/mol
LogP5.25
Rot. Bonds4

About [4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone

[4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone (PubChem CID 53021019) has the molecular formula C22H22BrN3O2S and a molecular weight of 472.41 g/mol. Its IUPAC name is [4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone
PubChem CID53021019
Molecular FormulaC22H22BrN3O2S
Molecular Weight472.41 g/mol
Exact Mass471.06
IUPAC Name[4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1cccc2c(Nc3ccc(Br)cc3C)cc(C(=O)N3CCSCC3)nc12
InChIInChI=1S/C22H22BrN3O2S/c1-14-12-15(23)6-7-17(14)24-18-13-19(22(27)26-8-10-29-11-9-26)25-21-16(18)4-3-5-20(21)28-2/h3-7,12-13H,8-11H2,1-2H3,(H,24,25)
InChIKeyNSEYDRJXDAOEAP-UHFFFAOYSA-N
XLogP5.25
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone (CID 53021019) is [4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone is COc1cccc2c(Nc3ccc(Br)cc3C)cc(C(=O)N3CCSCC3)nc12.
What is the InChIKey of [4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is NSEYDRJXDAOEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2S/c1-14-12-15(23)6-7-17(14)24-18-13-19(22(27)26-8-10-29-11-9-26)25-21-16(18)4-3-5-20(21)28-2/h3-7,12-13H,8-11H2,1-2H3,(H,24,25).
What are the key properties of [4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone?
[4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 472.41 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 53021019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).