ethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate

C21H27NO4S — CID 139912875

IUPACethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)C(C)(NC(=O)C(C)c1cc2ccccc2s1)C(C)C
InChIInChI=1S/C21H27NO4S/c1-6-26-19(24)12-18(23)21(5,13(2)3)22-20(25)14(4)17-11-15-9-7-8-10-16(15)27-17/h7-11,13-14H,6,12H2,1-5H3,(H,22,25)
InChIKeyUGLOBNNCOYNKSL-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.06
Rot. Bonds8

About ethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate

ethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate (PubChem CID 139912875) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate
PubChem CID139912875
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Nameethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)C(C)(NC(=O)C(C)c1cc2ccccc2s1)C(C)C
InChIInChI=1S/C21H27NO4S/c1-6-26-19(24)12-18(23)21(5,13(2)3)22-20(25)14(4)17-11-15-9-7-8-10-16(15)27-17/h7-11,13-14H,6,12H2,1-5H3,(H,22,25)
InChIKeyUGLOBNNCOYNKSL-UHFFFAOYSA-N
XLogP4.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate
CID 42631132
ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate
CID 18680185
(2R)-2-(1-benzothiophen-2-yl)propanoate
CID 7230612
2-[1-(1-benzothiophen-2-yl)ethylamino]-N-tert-butylpropanamide
CID 104579257
tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170832259
2-[1-(1-benzothiophen-2-yl)ethylamino]-N-ethylpropanamide
CID 114909718
ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate
CID 59072893
2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid
CID 114911111
1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91015241
1-(1-benzothiophen-2-yl)ethanamine
CID 3904659
1-(1-benzothiophen-2-yl)-N-methoxyethanamine
CID 114910021
1-(1-benzothiophen-2-yl)-N-[(2-ethylphenyl)methyl]ethanamine
CID 114909932

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate?
The IUPAC name of ethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate (CID 139912875) is ethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate.
What is the SMILES notation for ethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate?
The canonical SMILES for ethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate is CCOC(=O)CC(=O)C(C)(NC(=O)C(C)c1cc2ccccc2s1)C(C)C.
What is the InChIKey of ethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate?
The InChIKey is UGLOBNNCOYNKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-6-26-19(24)12-18(23)21(5,13(2)3)22-20(25)14(4)17-11-15-9-7-8-10-16(15)27-17/h7-11,13-14H,6,12H2,1-5H3,(H,22,25).
What are the key properties of ethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate?
ethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate has a molecular weight of 389.52 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate is sourced from PubChem (CID 139912875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).