methyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate

C15H19NO2S — CID 62699825

IUPACmethyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate
SMILESCCC(C)NC(C(=O)OC)c1csc2ccccc12
InChIInChI=1S/C15H19NO2S/c1-4-10(2)16-14(15(17)18-3)12-9-19-13-8-6-5-7-11(12)13/h5-10,14,16H,4H2,1-3H3
InChIKeyHTJVYADNROTJJR-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.50
Rot. Bonds5

About methyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate

methyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate (PubChem CID 62699825) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate
PubChem CID62699825
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Namemethyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate
SMILESCCC(C)NC(C(=O)OC)c1csc2ccccc12
InChIInChI=1S/C15H19NO2S/c1-4-10(2)16-14(15(17)18-3)12-9-19-13-8-6-5-7-11(12)13/h5-10,14,16H,4H2,1-3H3
InChIKeyHTJVYADNROTJJR-UHFFFAOYSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699634
methyl 2-amino-2-(1-benzothiophen-3-yl)acetate;hydrochloride
CID 68972931
ethyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699635
methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate
CID 143382265
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267
methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate
CID 22894867
3-[[2-amino-1-(1-benzothiophen-3-yl)ethyl]amino]butan-1-ol
CID 83176448
ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride
CID 171248065
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
2-[2-amino-2-(1-benzothiophen-3-yl)ethoxy]acetamide
CID 61328580
1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one
CID 83225093
2-(butan-2-ylamino)-2-(2-methoxyphenyl)acetamide
CID 54907954

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate?
The IUPAC name of methyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate (CID 62699825) is methyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate.
What is the SMILES notation for methyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate?
The canonical SMILES for methyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate is CCC(C)NC(C(=O)OC)c1csc2ccccc12.
What is the InChIKey of methyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate?
The InChIKey is HTJVYADNROTJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-4-10(2)16-14(15(17)18-3)12-9-19-13-8-6-5-7-11(12)13/h5-10,14,16H,4H2,1-3H3.
What are the key properties of methyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate?
methyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate has a molecular weight of 277.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate is sourced from PubChem (CID 62699825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).