[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H22N2O3S — CID 2669652

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)c1csc2c1CCCC2
InChIInChI=1S/C17H22N2O3S/c1-11(2)17(3,10-18)19-15(20)8-22-16(21)13-9-23-14-7-5-4-6-12(13)14/h9,11H,4-8H2,1-3H3,(H,19,20)/t17-/m0/s1
InChIKeyORJLJFGVPPPXSP-KRWDZBQOSA-N
MW334.44 g/mol
LogP2.84
Rot. Bonds5

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2669652) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2669652
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)c1csc2c1CCCC2
InChIInChI=1S/C17H22N2O3S/c1-11(2)17(3,10-18)19-15(20)8-22-16(21)13-9-23-14-7-5-4-6-12(13)14/h9,11H,4-8H2,1-3H3,(H,19,20)/t17-/m0/s1
InChIKeyORJLJFGVPPPXSP-KRWDZBQOSA-N
XLogP2.84
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2669652) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1csc2c1CCCC2.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ORJLJFGVPPPXSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-11(2)17(3,10-18)19-15(20)8-22-16(21)13-9-23-14-7-5-4-6-12(13)14/h9,11H,4-8H2,1-3H3,(H,19,20)/t17-/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2669652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).