[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

C17H15ClN2O3S — CID 8761234

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESC[C@@](C#N)(NC(=O)COC(=O)c1sc2ccccc2c1Cl)C1CC1
InChIInChI=1S/C17H15ClN2O3S/c1-17(9-19,10-6-7-10)20-13(21)8-23-16(22)15-14(18)11-4-2-3-5-12(11)24-15/h2-5,10H,6-8H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeySLGWFTRKDQQANQ-KRWDZBQOSA-N
MW362.84 g/mol
LogP3.52
Rot. Bonds5

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 8761234) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID8761234
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESC[C@@](C#N)(NC(=O)COC(=O)c1sc2ccccc2c1Cl)C1CC1
InChIInChI=1S/C17H15ClN2O3S/c1-17(9-19,10-6-7-10)20-13(21)8-23-16(22)15-14(18)11-4-2-3-5-12(11)24-15/h2-5,10H,6-8H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeySLGWFTRKDQQANQ-KRWDZBQOSA-N
XLogP3.52
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666376
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7517392
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7750033
cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2395417
[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-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3972204
[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
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4564247
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7619444

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 8761234) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is C[C@@](C#N)(NC(=O)COC(=O)c1sc2ccccc2c1Cl)C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is SLGWFTRKDQQANQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-17(9-19,10-6-7-10)20-13(21)8-23-16(22)15-14(18)11-4-2-3-5-12(11)24-15/h2-5,10H,6-8H2,1H3,(H,20,21)/t17-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 362.84 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8761234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).