2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid

C22H21BrN4O4S — CID 155245532

IUPAC2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid
SMILESCC(=O)Nc1cccc(Nc2c(SN3CCOCC3)cnc3ccc(Br)cc23)c1C(=O)O
InChIInChI=1S/C22H21BrN4O4S/c1-13(28)25-17-3-2-4-18(20(17)22(29)30)26-21-15-11-14(23)5-6-16(15)24-12-19(21)32-27-7-9-31-10-8-27/h2-6,11-12H,7-10H2,1H3,(H,24,26)(H,25,28)(H,29,30)
InChIKeyUGPYXSFYETYDDB-UHFFFAOYSA-N
MW517.41 g/mol
LogP4.74
Rot. Bonds6

About 2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid

2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid (PubChem CID 155245532) has the molecular formula C22H21BrN4O4S and a molecular weight of 517.41 g/mol. Its IUPAC name is 2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid
PubChem CID155245532
Molecular FormulaC22H21BrN4O4S
Molecular Weight517.41 g/mol
Exact Mass516.05
IUPAC Name2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid
SMILESCC(=O)Nc1cccc(Nc2c(SN3CCOCC3)cnc3ccc(Br)cc23)c1C(=O)O
InChIInChI=1S/C22H21BrN4O4S/c1-13(28)25-17-3-2-4-18(20(17)22(29)30)26-21-15-11-14(23)5-6-16(15)24-12-19(21)32-27-7-9-31-10-8-27/h2-6,11-12H,7-10H2,1H3,(H,24,26)(H,25,28)(H,29,30)
InChIKeyUGPYXSFYETYDDB-UHFFFAOYSA-N
XLogP4.74
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid
CID 167586805
6-bromo-4-(morpholin-4-ylamino)quinoline-3-carboxylic acid
CID 166645341
2-[[6-bromo-3-(1,3-oxazol-2-yl)quinolin-4-yl]amino]-6-methoxybenzoic acid
CID 155235413
3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid
CID 164934864
2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-6-methoxybenzoic acid
CID 155235436
2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid
CID 155235404
6-bromo-4-morpholin-4-ylquinoline-3-carbaldehyde
CID 141453765
4-amino-6-bromoquinoline-3-carboxylic acid;oxolane
CID 144956377
2-[[3-(aminomethyl)-6-(1,3-benzoxazol-7-yl)quinolin-4-yl]amino]benzoic acid;3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid;2-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]benzoic acid;2-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-6-hydroxybenzoic acid;2-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-6-methoxybenzoic acid
CID 167586801
6-bromo-3-ethyl-2-(2-morpholin-4-yl-2-oxo-1-phenylethyl)sulfanylquinazolin-4-one
CID 43031860
6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid
CID 142745252
[4-(2-ethylanilino)-6-fluoroquinolin-3-yl]-morpholin-4-ylmethanone
CID 53001536

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid?
The IUPAC name of 2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid (CID 155245532) is 2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid is CC(=O)Nc1cccc(Nc2c(SN3CCOCC3)cnc3ccc(Br)cc23)c1C(=O)O.
What is the InChIKey of 2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid?
The InChIKey is UGPYXSFYETYDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O4S/c1-13(28)25-17-3-2-4-18(20(17)22(29)30)26-21-15-11-14(23)5-6-16(15)24-12-19(21)32-27-7-9-31-10-8-27/h2-6,11-12H,7-10H2,1H3,(H,24,26)(H,25,28)(H,29,30).
What are the key properties of 2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid?
2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid has a molecular weight of 517.41 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 155245532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).