[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate

C18H18N2O3S — CID 8666376

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)sc2ccccc12
InChIInChI=1S/C18H18N2O3S/c1-11-13-5-3-4-6-14(13)24-16(11)17(22)23-9-15(21)20-18(2,10-19)12-7-8-12/h3-6,12H,7-9H2,1-2H3,(H,20,21)/t18-/m1/s1
InChIKeyZHVIXDLRSTVATG-GOSISDBHSA-N
MW342.42 g/mol
LogP3.17
Rot. Bonds5

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666376) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666376
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)sc2ccccc12
InChIInChI=1S/C18H18N2O3S/c1-11-13-5-3-4-6-14(13)24-16(11)17(22)23-9-15(21)20-18(2,10-19)12-7-8-12/h3-6,12H,7-9H2,1-2H3,(H,20,21)/t18-/m1/s1
InChIKeyZHVIXDLRSTVATG-GOSISDBHSA-N
XLogP3.17
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761234
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7517392
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666656
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847118
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666414
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191540
cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate
CID 8666019
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7541439
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7811616
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837746
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7352359
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857232

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666376) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)sc2ccccc12.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is ZHVIXDLRSTVATG-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11-13-5-3-4-6-14(13)24-16(11)17(22)23-9-15(21)20-18(2,10-19)12-7-8-12/h3-6,12H,7-9H2,1-2H3,(H,20,21)/t18-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).