[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H19NO3S2 — CID 7835146

IUPAC[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1csc2c1CCCC2)c1cccs1
InChIInChI=1S/C17H19NO3S2/c1-11(14-7-4-8-22-14)18-16(19)9-21-17(20)13-10-23-15-6-3-2-5-12(13)15/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyNGKKTPKUFYAKQS-NSHDSACASA-N
MW349.48 g/mol
LogP3.72
Rot. Bonds5

About [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7835146) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7835146
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1csc2c1CCCC2)c1cccs1
InChIInChI=1S/C17H19NO3S2/c1-11(14-7-4-8-22-14)18-16(19)9-21-17(20)13-10-23-15-6-3-2-5-12(13)15/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyNGKKTPKUFYAKQS-NSHDSACASA-N
XLogP3.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9458076
1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7296474
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-hydroxybenzoate
CID 7776980
[2-(2-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835423
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 8624862
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-methylsulfonylbenzoate
CID 7724634
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-benzamidobenzoate
CID 7835723
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-acetamidobenzoate
CID 7949746
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-amino-5-chlorobenzoate
CID 17395295
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-bromo-2-hydroxybenzoate
CID 8022071
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2669652
[2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987624

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7835146) is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C[C@H](NC(=O)COC(=O)c1csc2c1CCCC2)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NGKKTPKUFYAKQS-NSHDSACASA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-11(14-7-4-8-22-14)18-16(19)9-21-17(20)13-10-23-15-6-3-2-5-12(13)15/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7835146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).