[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate

C19H13FN2O3S2 — CID 40674456

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C19H13FN2O3S2/c20-13-5-6-15-12(9-13)10-17(27-15)19(24)25-11-18(23)22-14-3-1-2-4-16(14)26-8-7-21/h1-6,9-10H,8,11H2,(H,22,23)
InChIKeyUGRUYMZAOUDTSJ-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.45
Rot. Bonds6

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 40674456) has the molecular formula C19H13FN2O3S2 and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID40674456
Molecular FormulaC19H13FN2O3S2
Molecular Weight400.46 g/mol
Exact Mass400.04
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C19H13FN2O3S2/c20-13-5-6-15-12(9-13)10-17(27-15)19(24)25-11-18(23)22-14-3-1-2-4-16(14)26-8-7-21/h1-6,9-10H,8,11H2,(H,22,23)
InChIKeyUGRUYMZAOUDTSJ-UHFFFAOYSA-N
XLogP4.45
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613242
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485676
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 22830608
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42979450
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 7843288
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764949
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 22829667
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509748
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 46815655

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 40674456) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate is N#CCSc1ccccc1NC(=O)COC(=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is UGRUYMZAOUDTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O3S2/c20-13-5-6-15-12(9-13)10-17(27-15)19(24)25-11-18(23)22-14-3-1-2-4-16(14)26-8-7-21/h1-6,9-10H,8,11H2,(H,22,23).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 40674456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).