[4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone

C20H18BrN3OS — CID 53001674

IUPAC[4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cnc2ccccc2c1Nc1ccc(Br)cc1)N1CCSCC1
InChIInChI=1S/C20H18BrN3OS/c21-14-5-7-15(8-6-14)23-19-16-3-1-2-4-18(16)22-13-17(19)20(25)24-9-11-26-12-10-24/h1-8,13H,9-12H2,(H,22,23)
InChIKeyPDYCGADNNDXDRL-UHFFFAOYSA-N
MW428.36 g/mol
LogP4.93
Rot. Bonds3

About [4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone

[4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 53001674) has the molecular formula C20H18BrN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is [4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID53001674
Molecular FormulaC20H18BrN3OS
Molecular Weight428.36 g/mol
Exact Mass427.04
IUPAC Name[4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cnc2ccccc2c1Nc1ccc(Br)cc1)N1CCSCC1
InChIInChI=1S/C20H18BrN3OS/c21-14-5-7-15(8-6-14)23-19-16-3-1-2-4-18(16)22-13-17(19)20(25)24-9-11-26-12-10-24/h1-8,13H,9-12H2,(H,22,23)
InChIKeyPDYCGADNNDXDRL-UHFFFAOYSA-N
XLogP4.93
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,6-dimethylanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53001611
[4-(4-bromoanilino)-6-chloroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53001765
[6-fluoro-4-(3-fluoroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53001564
[6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53052673
methyl 4-[[3-(morpholine-4-carbonyl)quinolin-4-yl]amino]benzoate
CID 53001664
4-(4-carboxyanilino)quinoline-3-carboxylic acid
CID 7719142
[4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 50757661
[4-(2,6-dimethylanilino)quinolin-3-yl]-morpholin-4-ylmethanone
CID 53001478
4-(4-chloroanilino)quinoline-3-carboxylic acid
CID 63537972
4-(3-bromoanilino)quinoline-3-carboxylic acid
CID 22466647
[4-(4-chloroanilino)-7-methyl-1,8-naphthyridin-3-yl]-thiomorpholin-4-ylmethanone;hydrochloride
CID 146063957
[4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 71825043

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone (CID 53001674) is [4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone is O=C(c1cnc2ccccc2c1Nc1ccc(Br)cc1)N1CCSCC1.
What is the InChIKey of [4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is PDYCGADNNDXDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3OS/c21-14-5-7-15(8-6-14)23-19-16-3-1-2-4-18(16)22-13-17(19)20(25)24-9-11-26-12-10-24/h1-8,13H,9-12H2,(H,22,23).
What are the key properties of [4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
[4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 428.36 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 53001674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).