N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide

C23H18FN3O4S2 — CID 58738934

IUPACN-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4cccs4)c(F)c3)c2cc1OC
InChIInChI=1S/C23H18FN3O4S2/c1-29-19-11-14-17(12-20(19)30-2)25-8-7-18(14)31-13-5-6-16(15(24)10-13)26-23(32)27-22(28)21-4-3-9-33-21/h3-12H,1-2H3,(H2,26,27,28,32)
InChIKeyAIWYWQIIRNCQDI-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.37
Rot. Bonds6

About N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide

N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 58738934) has the molecular formula C23H18FN3O4S2 and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID58738934
Molecular FormulaC23H18FN3O4S2
Molecular Weight483.55 g/mol
Exact Mass483.07
IUPAC NameN-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4cccs4)c(F)c3)c2cc1OC
InChIInChI=1S/C23H18FN3O4S2/c1-29-19-11-14-17(12-20(19)30-2)25-8-7-18(14)31-13-5-6-16(15(24)10-13)26-23(32)27-22(28)21-4-3-9-33-21/h3-12H,1-2H3,(H2,26,27,28,32)
InChIKeyAIWYWQIIRNCQDI-UHFFFAOYSA-N
XLogP5.37
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamic acid
CID 22936357
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea
CID 23022829
1-[2-fluoro-4-(7-methoxy-6-methylquinolin-4-yl)oxyphenyl]-3-methylurea
CID 70953580
N-(4-bromo-2-fluorophenyl)-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2,2-difluoroacetamide
CID 175247036
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 23118601
N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide
CID 59791951
4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea
CID 70204498
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 45483444
1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(2-fluorophenyl)urea
CID 59813803
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 22936280
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364
1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249610

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide (CID 58738934) is N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide is COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4cccs4)c(F)c3)c2cc1OC.
What is the InChIKey of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is AIWYWQIIRNCQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S2/c1-29-19-11-14-17(12-20(19)30-2)25-8-7-18(14)31-13-5-6-16(15(24)10-13)26-23(32)27-22(28)21-4-3-9-33-21/h3-12H,1-2H3,(H2,26,27,28,32).
What are the key properties of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 58738934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).