methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate

C13H19NO2S — CID 55121918

IUPACmethyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate
SMILESCOC(=O)CC(C)NC1CCCc2sccc21
InChIInChI=1S/C13H19NO2S/c1-9(8-13(15)16-2)14-11-4-3-5-12-10(11)6-7-17-12/h6-7,9,11,14H,3-5,8H2,1-2H3
InChIKeyJAGCWTWMRNWDKS-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.67
Rot. Bonds4

About methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate

methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate (PubChem CID 55121918) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate
PubChem CID55121918
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate
SMILESCOC(=O)CC(C)NC1CCCc2sccc21
InChIInChI=1S/C13H19NO2S/c1-9(8-13(15)16-2)14-11-4-3-5-12-10(11)6-7-17-12/h6-7,9,11,14H,3-5,8H2,1-2H3
InChIKeyJAGCWTWMRNWDKS-UHFFFAOYSA-N
XLogP2.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate?
The IUPAC name of methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate (CID 55121918) is methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate.
What is the SMILES notation for methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate?
The canonical SMILES for methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate is COC(=O)CC(C)NC1CCCc2sccc21.
What is the InChIKey of methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate?
The InChIKey is JAGCWTWMRNWDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9(8-13(15)16-2)14-11-4-3-5-12-10(11)6-7-17-12/h6-7,9,11,14H,3-5,8H2,1-2H3.
What are the key properties of methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate?
methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate has a molecular weight of 253.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate is sourced from PubChem (CID 55121918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).