5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide

C22H22F3N3O3S2 — CID 143173129

IUPAC5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide
SMILESC#Cc1ccc(Nc2c(C(=O)NSCCO)cc(CSN(CC)C(C)=O)c(F)c2F)c(F)c1
InChIInChI=1S/C22H22F3N3O3S2/c1-4-14-6-7-18(17(23)10-14)26-21-16(22(31)27-32-9-8-29)11-15(19(24)20(21)25)12-33-28(5-2)13(3)30/h1,6-7,10-11,26,29H,5,8-9,12H2,2-3H3,(H,27,31)
InChIKeyDHJYPOOGVBWJJS-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.22
Rot. Bonds10

About 5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide

5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide (PubChem CID 143173129) has the molecular formula C22H22F3N3O3S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide.

Molecular Properties

Compound Name5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide
PubChem CID143173129
Molecular FormulaC22H22F3N3O3S2
Molecular Weight497.56 g/mol
Exact Mass497.11
IUPAC Name5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide
SMILESC#Cc1ccc(Nc2c(C(=O)NSCCO)cc(CSN(CC)C(C)=O)c(F)c2F)c(F)c1
InChIInChI=1S/C22H22F3N3O3S2/c1-4-14-6-7-18(17(23)10-14)26-21-16(22(31)27-32-9-8-29)11-15(19(24)20(21)25)12-33-28(5-2)13(3)30/h1,6-7,10-11,26,29H,5,8-9,12H2,2-3H3,(H,27,31)
InChIKeyDHJYPOOGVBWJJS-UHFFFAOYSA-N
XLogP4.22
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide with MolForge

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Related Compounds

2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide
CID 59348009
6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide
CID 58781105
2-(4-ethynyl-2-fluoroanilino)benzamide
CID 140561717
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide
CID 11606734
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide
CID 87260239
5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 87260064
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide
CID 143173044
4-ethynyl-2-fluoro-N-methylaniline
CID 55300171
6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline
CID 59980991
3-(4-ethynyl-2-fluoroanilino)furo[3,2-c]pyridine-2-carboxamide;propane-1,3-diol
CID 143636140
N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide
CID 139782044

Frequently Asked Questions

What is the IUPAC name of 5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide?
The IUPAC name of 5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide (CID 143173129) is 5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide.
What is the SMILES notation for 5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide?
The canonical SMILES for 5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide is C#Cc1ccc(Nc2c(C(=O)NSCCO)cc(CSN(CC)C(C)=O)c(F)c2F)c(F)c1.
What is the InChIKey of 5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide?
The InChIKey is DHJYPOOGVBWJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S2/c1-4-14-6-7-18(17(23)10-14)26-21-16(22(31)27-32-9-8-29)11-15(19(24)20(21)25)12-33-28(5-2)13(3)30/h1,6-7,10-11,26,29H,5,8-9,12H2,2-3H3,(H,27,31).
What are the key properties of 5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide?
5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide has a molecular weight of 497.56 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[acetyl(ethyl)amino]sulfanylmethyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethylsulfanyl)benzamide is sourced from PubChem (CID 143173129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).