methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate

C14H17NO2S — CID 62699634

IUPACmethyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
SMILESCCCNC(C(=O)OC)c1csc2ccccc12
InChIInChI=1S/C14H17NO2S/c1-3-8-15-13(14(16)17-2)11-9-18-12-7-5-4-6-10(11)12/h4-7,9,13,15H,3,8H2,1-2H3
InChIKeyONQHTFNKJXGMGB-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.12
Rot. Bonds5

About methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate

methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate (PubChem CID 62699634) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
PubChem CID62699634
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Namemethyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
SMILESCCCNC(C(=O)OC)c1csc2ccccc12
InChIInChI=1S/C14H17NO2S/c1-3-8-15-13(14(16)17-2)11-9-18-12-7-5-4-6-10(11)12/h4-7,9,13,15H,3,8H2,1-2H3
InChIKeyONQHTFNKJXGMGB-UHFFFAOYSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699635
methyl 2-(1-benzothiophen-3-yl)-2-(butan-2-ylamino)acetate
CID 62699825
methyl 2-amino-2-(1-benzothiophen-3-yl)acetate;hydrochloride
CID 68972931
N-[1-benzothiophen-3-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 43497207
N-[1-benzothiophen-3-yl-(3-ethylthiophen-2-yl)methyl]propan-1-amine
CID 79973512
1-(1-benzothiophen-3-yl)-N-propylprop-2-yn-1-amine
CID 104995348
1-(1-benzothiophen-3-yl)-N-propylpentan-1-amine
CID 43497176
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267
methyl 2-(2,5-dimethylphenyl)-2-(propylamino)acetate
CID 54977746
methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate
CID 143382265
ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride
CID 171248065
1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine
CID 43497197

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate?
The IUPAC name of methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate (CID 62699634) is methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate.
What is the SMILES notation for methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate?
The canonical SMILES for methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate is CCCNC(C(=O)OC)c1csc2ccccc12.
What is the InChIKey of methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate?
The InChIKey is ONQHTFNKJXGMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-3-8-15-13(14(16)17-2)11-9-18-12-7-5-4-6-10(11)12/h4-7,9,13,15H,3,8H2,1-2H3.
What are the key properties of methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate?
methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate has a molecular weight of 263.36 g/mol, XLogP of 3.12, 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-(propylamino)acetate is sourced from PubChem (CID 62699634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).