[2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C18H25NO3S — CID 7652361

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC(C)(C)[C@@H]1CCc2sc(C(=O)OCC(=O)NC3CC3)cc2C1
InChIInChI=1S/C18H25NO3S/c1-18(2,3)12-4-7-14-11(8-12)9-15(23-14)17(21)22-10-16(20)19-13-5-6-13/h9,12-13H,4-8,10H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyWSQHCGAPVCUFRL-GFCCVEGCSA-N
MW335.47 g/mol
LogP3.33
Rot. Bonds4

About [2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7652361) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7652361
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC(C)(C)[C@@H]1CCc2sc(C(=O)OCC(=O)NC3CC3)cc2C1
InChIInChI=1S/C18H25NO3S/c1-18(2,3)12-4-7-14-11(8-12)9-15(23-14)17(21)22-10-16(20)19-13-5-6-13/h9,12-13H,4-8,10H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyWSQHCGAPVCUFRL-GFCCVEGCSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(carbamoylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652308
[2-(cycloheptylamino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402608
5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3493825
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60614914
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652261
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
[2-(methylamino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792142
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 6601558
[(2S)-1-amino-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652339
[(2S)-1-amino-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652336
[2-(tert-butylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2668453

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7652361) is [2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC(C)(C)[C@@H]1CCc2sc(C(=O)OCC(=O)NC3CC3)cc2C1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is WSQHCGAPVCUFRL-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-18(2,3)12-4-7-14-11(8-12)9-15(23-14)17(21)22-10-16(20)19-13-5-6-13/h9,12-13H,4-8,10H2,1-3H3,(H,19,20)/t12-/m1/s1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7652361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).