methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate

C17H23NO4S — CID 12608406

IUPACmethyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1OCC(O)CNC(C)(C)C
InChIInChI=1S/C17H23NO4S/c1-17(2,3)18-9-11(19)10-22-14-12-7-5-6-8-13(12)23-15(14)16(20)21-4/h5-8,11,18-19H,9-10H2,1-4H3
InChIKeyOGJUBOCYUTYCKF-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.82
Rot. Bonds6

About methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate

methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate (PubChem CID 12608406) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate
PubChem CID12608406
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namemethyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1OCC(O)CNC(C)(C)C
InChIInChI=1S/C17H23NO4S/c1-17(2,3)18-9-11(19)10-22-14-12-7-5-6-8-13(12)23-15(14)16(20)21-4/h5-8,11,18-19H,9-10H2,1-4H3
InChIKeyOGJUBOCYUTYCKF-UHFFFAOYSA-N
XLogP2.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate (CID 12608406) is methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1OCC(O)CNC(C)(C)C.
What is the InChIKey of methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate?
The InChIKey is OGJUBOCYUTYCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-17(2,3)18-9-11(19)10-22-14-12-7-5-6-8-13(12)23-15(14)16(20)21-4/h5-8,11,18-19H,9-10H2,1-4H3.
What are the key properties of methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate?
methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 12608406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).