4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline

C46H39Cl3N8O6S2 — CID 161107350

IUPAC4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline
SMILESCOc1cc2c(Cl)c(C#N)cnc2cc1OCCCCl.COc1cc2c(Nc3ccc(Oc4ccsn4)cc3)c(C#N)cnc2cc1OCCCCl.Nc1ccc(Oc2ccsn2)cc1
InChIInChI=1S/C23H19ClN4O3S.C14H12Cl2N2O2.C9H8N2OS/c1-29-20-11-18-19(12-21(20)30-9-2-8-24)26-14-15(13-25)23(18)27-16-3-5-17(6-4-16)31-22-7-10-32-28-22;1-19-12-5-10-11(6-13(12)20-4-2-3-15)18-8-9(7-17)14(10)16;10-7-1-3-8(4-2-7)12-9-5-6-13-11-9/h3-7,10-12,14H,2,8-9H2,1H3,(H,26,27);5-6,8H,2-4H2,1H3;1-6H,10H2
InChIKeyUJFSCMZZXKGBBP-UHFFFAOYSA-N
MW970.36 g/mol
LogP12.41
Rot. Bonds16

About 4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline

4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline (PubChem CID 161107350) has the molecular formula C46H39Cl3N8O6S2 and a molecular weight of 970.36 g/mol. Its IUPAC name is 4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline.

Molecular Properties

Compound Name4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline
PubChem CID161107350
Molecular FormulaC46H39Cl3N8O6S2
Molecular Weight970.36 g/mol
Exact Mass968.15
IUPAC Name4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline
SMILESCOc1cc2c(Cl)c(C#N)cnc2cc1OCCCCl.COc1cc2c(Nc3ccc(Oc4ccsn4)cc3)c(C#N)cnc2cc1OCCCCl.Nc1ccc(Oc2ccsn2)cc1
InChIInChI=1S/C23H19ClN4O3S.C14H12Cl2N2O2.C9H8N2OS/c1-29-20-11-18-19(12-21(20)30-9-2-8-24)26-14-15(13-25)23(18)27-16-3-5-17(6-4-16)31-22-7-10-32-28-22;1-19-12-5-10-11(6-13(12)20-4-2-3-15)18-8-9(7-17)14(10)16;10-7-1-3-8(4-2-7)12-9-5-6-13-11-9/h3-7,10-12,14H,2,8-9H2,1H3,(H,26,27);5-6,8H,2-4H2,1H3;1-6H,10H2
InChIKeyUJFSCMZZXKGBBP-UHFFFAOYSA-N
XLogP12.41
TPSA192.57 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.36
LogP ≤ 512.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline with MolForge

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Related Compounds

3-(4-aminophenoxy)benzamide;4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]benzamide;3-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenoxy]benzamide;ethyl 3-(4-aminophenoxy)benzoate;methane
CID 157306194
4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile
CID 11727096
CID 157321460
CID 157321460
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide
CID 142026555
6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile
CID 142857793
7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile
CID 22466649
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane
CID 158047859
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
6-methoxy-4-[4-(2-methoxyphenoxy)anilino]-7-methylquinoline-3-carbonitrile
CID 142143779
6-methoxy-7-(methoxymethyl)-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 71211211

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline?
The IUPAC name of 4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline (CID 161107350) is 4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline.
What is the SMILES notation for 4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline?
The canonical SMILES for 4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline is COc1cc2c(Cl)c(C#N)cnc2cc1OCCCCl.COc1cc2c(Nc3ccc(Oc4ccsn4)cc3)c(C#N)cnc2cc1OCCCCl.Nc1ccc(Oc2ccsn2)cc1.
What is the InChIKey of 4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline?
The InChIKey is UJFSCMZZXKGBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3S.C14H12Cl2N2O2.C9H8N2OS/c1-29-20-11-18-19(12-21(20)30-9-2-8-24)26-14-15(13-25)23(18)27-16-3-5-17(6-4-16)31-22-7-10-32-28-22;1-19-12-5-10-11(6-13(12)20-4-2-3-15)18-8-9(7-17)14(10)16;10-7-1-3-8(4-2-7)12-9-5-6-13-11-9/h3-7,10-12,14H,2,8-9H2,1H3,(H,26,27);5-6,8H,2-4H2,1H3;1-6H,10H2.
What are the key properties of 4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline?
4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline has a molecular weight of 970.36 g/mol, XLogP of 12.41, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline is sourced from PubChem (CID 161107350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).