tert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate

C15H19NO3S — CID 66941872

IUPACtert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc2sc(CO)cc2c1
InChIInChI=1S/C15H19NO3S/c1-15(2,3)19-14(18)16-8-10-4-5-13-11(6-10)7-12(9-17)20-13/h4-7,17H,8-9H2,1-3H3,(H,16,18)
InChIKeyURGVIAUOYYEFBP-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate

tert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate (PubChem CID 66941872) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is tert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate
PubChem CID66941872
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Nametert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc2sc(CO)cc2c1
InChIInChI=1S/C15H19NO3S/c1-15(2,3)19-14(18)16-8-10-4-5-13-11(6-10)7-12(9-17)20-13/h4-7,17H,8-9H2,1-3H3,(H,16,18)
InChIKeyURGVIAUOYYEFBP-UHFFFAOYSA-N
XLogP3.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate (CID 66941872) is tert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc2sc(CO)cc2c1.
What is the InChIKey of tert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate?
The InChIKey is URGVIAUOYYEFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(2,3)19-14(18)16-8-10-4-5-13-11(6-10)7-12(9-17)20-13/h4-7,17H,8-9H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate?
tert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate has a molecular weight of 293.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(hydroxymethyl)-1-benzothiophen-5-yl]methyl]carbamate is sourced from PubChem (CID 66941872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).