6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile

C21H19N5OS — CID 177179076

IUPAC6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile
SMILESCCOc1cc2nc(CC)c(C#N)c(Nc3ccc4scnc4c3)c2cc1N
InChIInChI=1S/C21H19N5OS/c1-3-16-14(10-22)21(25-12-5-6-20-18(7-12)24-11-28-20)13-8-15(23)19(27-4-2)9-17(13)26-16/h5-9,11H,3-4,23H2,1-2H3,(H,25,26)
InChIKeyRJIXUMGUKFVMOA-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.00
Rot. Bonds5

About 6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile

6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile (PubChem CID 177179076) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile
PubChem CID177179076
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile
SMILESCCOc1cc2nc(CC)c(C#N)c(Nc3ccc4scnc4c3)c2cc1N
InChIInChI=1S/C21H19N5OS/c1-3-16-14(10-22)21(25-12-5-6-20-18(7-12)24-11-28-20)13-8-15(23)19(27-4-2)9-17(13)26-16/h5-9,11H,3-4,23H2,1-2H3,(H,25,26)
InChIKeyRJIXUMGUKFVMOA-UHFFFAOYSA-N
XLogP5.00
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-7-ethoxy-2-ethyl-4-[[2-(pyridin-3-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile
CID 177179652
6-amino-7-ethoxy-2-ethyl-4-[[1-(pyridin-3-ylmethyl)indol-5-yl]amino]quinoline-3-carbonitrile
CID 177179071
(E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
CID 177179315
6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile
CID 177179101
(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179125
6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane
CID 177179136
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]prop-2-enamide
CID 177179623
(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide
CID 177179110
6-amino-2-ethyl-7-[(3S)-oxolan-3-yl]oxy-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinoline-3-carbonitrile
CID 177179522
(E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide
CID 177179278
5-(1,3-benzothiazol-5-ylamino)pyrazine-2-carbonitrile
CID 100621011
(E)-N-[4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
CID 177179634

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile?
The IUPAC name of 6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile (CID 177179076) is 6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile?
The canonical SMILES for 6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile is CCOc1cc2nc(CC)c(C#N)c(Nc3ccc4scnc4c3)c2cc1N.
What is the InChIKey of 6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile?
The InChIKey is RJIXUMGUKFVMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-3-16-14(10-22)21(25-12-5-6-20-18(7-12)24-11-28-20)13-8-15(23)19(27-4-2)9-17(13)26-16/h5-9,11H,3-4,23H2,1-2H3,(H,25,26).
What are the key properties of 6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile?
6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile has a molecular weight of 389.48 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(1,3-benzothiazol-5-ylamino)-7-ethoxy-2-ethylquinoline-3-carbonitrile is sourced from PubChem (CID 177179076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).