2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide

C26H28FN3O5S — CID 22935551

IUPAC2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NC(=O)CSC4CCCCC4)cc3F)c2cc1OC
InChIInChI=1S/C26H28FN3O5S/c1-33-23-13-18-20(14-24(23)34-2)28-11-10-21(18)35-22-9-8-16(12-19(22)27)29-26(32)30-25(31)15-36-17-6-4-3-5-7-17/h8-14,17H,3-7,15H2,1-2H3,(H2,29,30,31,32)
InChIKeyQLUUWHWVBDAXAJ-UHFFFAOYSA-N
MW513.59 g/mol
LogP5.90
Rot. Bonds8

About 2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide

2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide (PubChem CID 22935551) has the molecular formula C26H28FN3O5S and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide
PubChem CID22935551
Molecular FormulaC26H28FN3O5S
Molecular Weight513.59 g/mol
Exact Mass513.17
IUPAC Name2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NC(=O)CSC4CCCCC4)cc3F)c2cc1OC
InChIInChI=1S/C26H28FN3O5S/c1-33-23-13-18-20(14-24(23)34-2)28-11-10-21(18)35-22-9-8-16(12-19(22)27)29-26(32)30-25(31)15-36-17-6-4-3-5-7-17/h8-14,17H,3-7,15H2,1-2H3,(H2,29,30,31,32)
InChIKeyQLUUWHWVBDAXAJ-UHFFFAOYSA-N
XLogP5.90
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59791979
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-indazol-1-ylacetamide
CID 11962495
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-ethylbenzamide
CID 59864354
N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 58249343
[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate
CID 162666884
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956
N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide
CID 22935495
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide
CID 58249580
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea
CID 155539894
1,3-bis(cyclopropylmethyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2,4-dioxopyrimidine-5-carboxamide
CID 90452665
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 56603407
3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide
CID 138752731

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide?
The IUPAC name of 2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide (CID 22935551) is 2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide.
What is the SMILES notation for 2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide?
The canonical SMILES for 2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide is COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)CSC4CCCCC4)cc3F)c2cc1OC.
What is the InChIKey of 2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide?
The InChIKey is QLUUWHWVBDAXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5S/c1-33-23-13-18-20(14-24(23)34-2)28-11-10-21(18)35-22-9-8-16(12-19(22)27)29-26(32)30-25(31)15-36-17-6-4-3-5-7-17/h8-14,17H,3-7,15H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide?
2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide has a molecular weight of 513.59 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide is sourced from PubChem (CID 22935551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).