[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C18H17FN2O3S2 — CID 33344632

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2sc3cccc(F)c3c2C)cs1
InChIInChI=1S/C18H17FN2O3S2/c1-4-21(11(3)22)18-20-12(9-25-18)8-24-17(23)16-10(2)15-13(19)6-5-7-14(15)26-16/h5-7,9H,4,8H2,1-3H3
InChIKeyDBBXYWXFYSYTQW-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.54
Rot. Bonds5

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 33344632) has the molecular formula C18H17FN2O3S2 and a molecular weight of 392.48 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID33344632
Molecular FormulaC18H17FN2O3S2
Molecular Weight392.48 g/mol
Exact Mass392.07
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2sc3cccc(F)c3c2C)cs1
InChIInChI=1S/C18H17FN2O3S2/c1-4-21(11(3)22)18-20-12(9-25-18)8-24-17(23)16-10(2)15-13(19)6-5-7-14(15)26-16/h5-7,9H,4,8H2,1-3H3
InChIKeyDBBXYWXFYSYTQW-UHFFFAOYSA-N
XLogP4.54
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 18147554
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 55313515
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate
CID 31201180
[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 166206239
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(methylsulfonylmethyl)benzoate
CID 55310607
[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062165
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 31202064
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate
CID 30934427
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 48711107
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072689
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 55315496

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 33344632) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is CCN(C(C)=O)c1nc(COC(=O)c2sc3cccc(F)c3c2C)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is DBBXYWXFYSYTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S2/c1-4-21(11(3)22)18-20-12(9-25-18)8-24-17(23)16-10(2)15-13(19)6-5-7-14(15)26-16/h5-7,9H,4,8H2,1-3H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 33344632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).