[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate

C18H21FN2O4S — CID 8539361

IUPAC[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCN(CC(=O)NC(C)(C)C)C(=O)COC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C18H21FN2O4S/c1-18(2,3)20-15(22)9-21(4)16(23)10-25-17(24)14-8-11-7-12(19)5-6-13(11)26-14/h5-8H,9-10H2,1-4H3,(H,20,22)
InChIKeyQKUPDGPTSDGDAX-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.57
Rot. Bonds5

About [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8539361) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8539361
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCN(CC(=O)NC(C)(C)C)C(=O)COC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C18H21FN2O4S/c1-18(2,3)20-15(22)9-21(4)16(23)10-25-17(24)14-8-11-7-12(19)5-6-13(11)26-14/h5-8H,9-10H2,1-4H3,(H,20,22)
InChIKeyQKUPDGPTSDGDAX-UHFFFAOYSA-N
XLogP2.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018400
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 46815655
N-tert-butyl-2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]acetamide
CID 18118150
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228937
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289508
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-chlorobenzoate
CID 9014273
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015926
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 34651074
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2545502
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8539439
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8631764

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 8539361) is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate is CN(CC(=O)NC(C)(C)C)C(=O)COC(=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is QKUPDGPTSDGDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-18(2,3)20-15(22)9-21(4)16(23)10-25-17(24)14-8-11-7-12(19)5-6-13(11)26-14/h5-8H,9-10H2,1-4H3,(H,20,22).
What are the key properties of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8539361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).