[2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C15H21NO3S — CID 4780707

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OCC(=O)NC(C)C)cc2C1
InChIInChI=1S/C15H21NO3S/c1-9(2)16-14(17)8-19-15(18)13-7-11-6-10(3)4-5-12(11)20-13/h7,9-10H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyBEJGFAUQEYIQCB-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.55
Rot. Bonds4

About [2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 4780707) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID4780707
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OCC(=O)NC(C)C)cc2C1
InChIInChI=1S/C15H21NO3S/c1-9(2)16-14(17)8-19-15(18)13-7-11-6-10(3)4-5-12(11)20-13/h7,9-10H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyBEJGFAUQEYIQCB-UHFFFAOYSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(Butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4876898
[2-(Cyclohexylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2355136
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4282910
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 4043857
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2367113
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate
CID 2481081
[2-(Ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2568740
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3464336
[2-(Benzylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3924848
(2-Amino-2-oxoethyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4964205
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 25163469
1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl 3-methylthiophene-2-carboxylate
CID 25163505

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 4780707) is [2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC1CCc2sc(C(=O)OCC(=O)NC(C)C)cc2C1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is BEJGFAUQEYIQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-9(2)16-14(17)8-19-15(18)13-7-11-6-10(3)4-5-12(11)20-13/h7,9-10H,4-6,8H2,1-3H3,(H,16,17).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 295.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4780707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).