[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate

C21H19FN2O4S — CID 8666406

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)sc2ccccc12
InChIInChI=1S/C21H19FN2O4S/c1-13-16-5-3-4-6-17(16)29-20(13)21(27)28-12-19(26)24(2)11-18(25)23-15-9-7-14(22)8-10-15/h3-10H,11-12H2,1-2H3,(H,23,25)
InChIKeyDHTMOUAKOQLDMG-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.60
Rot. Bonds6

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666406) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666406
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)sc2ccccc12
InChIInChI=1S/C21H19FN2O4S/c1-13-16-5-3-4-6-17(16)29-20(13)21(27)28-12-19(26)24(2)11-18(25)23-15-9-7-14(22)8-10-15/h3-10H,11-12H2,1-2H3,(H,23,25)
InChIKeyDHTMOUAKOQLDMG-UHFFFAOYSA-N
XLogP3.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666511
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954795
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749435
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2545502
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 42038877
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489236
2-O-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557811
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11925010
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666075
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472400
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 16528394
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650012

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666406) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)sc2ccccc12.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is DHTMOUAKOQLDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-13-16-5-3-4-6-17(16)29-20(13)21(27)28-12-19(26)24(2)11-18(25)23-15-9-7-14(22)8-10-15/h3-10H,11-12H2,1-2H3,(H,23,25).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).