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

C20H21FN2O3S — CID 9062423

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)sc2cccc(F)c12
InChIInChI=1S/C20H21FN2O3S/c1-13-17-14(21)7-6-8-15(17)27-18(13)19(25)26-11-16(24)23(2)20(12-22)9-4-3-5-10-20/h6-8H,3-5,9-11H2,1-2H3
InChIKeyGTSJLTBNDJYTHZ-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.19
Rot. Bonds4

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

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 9062423) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID9062423
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)sc2cccc(F)c12
InChIInChI=1S/C20H21FN2O3S/c1-13-17-14(21)7-6-8-15(17)27-18(13)19(25)26-11-16(24)23(2)20(12-22)9-4-3-5-10-20/h6-8H,3-5,9-11H2,1-2H3
InChIKeyGTSJLTBNDJYTHZ-UHFFFAOYSA-N
XLogP4.19
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 9062423) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)sc2cccc(F)c12.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is GTSJLTBNDJYTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-13-17-14(21)7-6-8-15(17)27-18(13)19(25)26-11-16(24)23(2)20(12-22)9-4-3-5-10-20/h6-8H,3-5,9-11H2,1-2H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9062423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).