[6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone

C24H26ClN3O3S — CID 45498746

IUPAC[6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESCCOc1ccc(OCC)c(Nc2c(C(=O)N3CCSCC3)cnc3ccc(Cl)cc23)c1
InChIInChI=1S/C24H26ClN3O3S/c1-3-30-17-6-8-22(31-4-2)21(14-17)27-23-18-13-16(25)5-7-20(18)26-15-19(23)24(29)28-9-11-32-12-10-28/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,26,27)
InChIKeySDEGXWIPIVRKDH-UHFFFAOYSA-N
MW472.01 g/mol
LogP5.62
Rot. Bonds7

About [6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone

[6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 45498746) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is [6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID45498746
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Name[6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESCCOc1ccc(OCC)c(Nc2c(C(=O)N3CCSCC3)cnc3ccc(Cl)cc23)c1
InChIInChI=1S/C24H26ClN3O3S/c1-3-30-17-6-8-22(31-4-2)21(14-17)27-23-18-13-16(25)5-7-20(18)26-15-19(23)24(29)28-9-11-32-12-10-28/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,26,27)
InChIKeySDEGXWIPIVRKDH-UHFFFAOYSA-N
XLogP5.62
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.01
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone (CID 45498746) is [6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone is CCOc1ccc(OCC)c(Nc2c(C(=O)N3CCSCC3)cnc3ccc(Cl)cc23)c1.
What is the InChIKey of [6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is SDEGXWIPIVRKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-3-30-17-6-8-22(31-4-2)21(14-17)27-23-18-13-16(25)5-7-20(18)26-15-19(23)24(29)28-9-11-32-12-10-28/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,26,27).
What are the key properties of [6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
[6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 472.01 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(2,5-diethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 45498746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).