[4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate

C19H14ClN3O3S — CID 134334016

IUPAC[4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate
SMILESCOc1cc2nccc(Oc3ccc(SC#N)c(Cl)c3)c2cc1NC(C)=O
InChIInChI=1S/C19H14ClN3O3S/c1-11(24)23-16-8-13-15(9-18(16)25-2)22-6-5-17(13)26-12-3-4-19(27-10-21)14(20)7-12/h3-9H,1-2H3,(H,23,24)
InChIKeyGBTCYSPDPDDOTO-UHFFFAOYSA-N
MW399.86 g/mol
LogP5.22
Rot. Bonds5

About [4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate

[4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate (PubChem CID 134334016) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is [4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate
PubChem CID134334016
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC Name[4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate
SMILESCOc1cc2nccc(Oc3ccc(SC#N)c(Cl)c3)c2cc1NC(C)=O
InChIInChI=1S/C19H14ClN3O3S/c1-11(24)23-16-8-13-15(9-18(16)25-2)22-6-5-17(13)26-12-3-4-19(27-10-21)14(20)7-12/h3-9H,1-2H3,(H,23,24)
InChIKeyGBTCYSPDPDDOTO-UHFFFAOYSA-N
XLogP5.22
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.86
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chloro-4-nitrophenoxy)-7-methoxyquinolin-6-yl]acetamide
CID 134334020
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
2-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinolin-6-yl]acetamide
CID 140941284
4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 138569506
[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;ethane
CID 142885243
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681
N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 54359484
(4-chloro-7-methoxyquinolin-6-yl)carbamic acid
CID 22936428
1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 56603459
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743

Frequently Asked Questions

What is the IUPAC name of [4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate?
The IUPAC name of [4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate (CID 134334016) is [4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate.
What is the SMILES notation for [4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate?
The canonical SMILES for [4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate is COc1cc2nccc(Oc3ccc(SC#N)c(Cl)c3)c2cc1NC(C)=O.
What is the InChIKey of [4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate?
The InChIKey is GBTCYSPDPDDOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c1-11(24)23-16-8-13-15(9-18(16)25-2)22-6-5-17(13)26-12-3-4-19(27-10-21)14(20)7-12/h3-9H,1-2H3,(H,23,24).
What are the key properties of [4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate?
[4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate has a molecular weight of 399.86 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-acetamido-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl] thiocyanate is sourced from PubChem (CID 134334016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).