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

C16H21NO3S — CID 58047033

IUPACtert-butyl N-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cc2cc(CO)ccc2s1
InChIInChI=1S/C16H21NO3S/c1-10(17-15(19)20-16(2,3)4)14-8-12-7-11(9-18)5-6-13(12)21-14/h5-8,10,18H,9H2,1-4H3,(H,17,19)
InChIKeyAJSLKUAULRLEMN-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.98
Rot. Bonds3

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

tert-butyl N-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate (PubChem CID 58047033) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate
PubChem CID58047033
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Nametert-butyl N-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cc2cc(CO)ccc2s1
InChIInChI=1S/C16H21NO3S/c1-10(17-15(19)20-16(2,3)4)14-8-12-7-11(9-18)5-6-13(12)21-14/h5-8,10,18H,9H2,1-4H3,(H,17,19)
InChIKeyAJSLKUAULRLEMN-UHFFFAOYSA-N
XLogP3.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate (CID 58047033) is tert-butyl N-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cc2cc(CO)ccc2s1.
What is the InChIKey of tert-butyl N-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate?
The InChIKey is AJSLKUAULRLEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10(17-15(19)20-16(2,3)4)14-8-12-7-11(9-18)5-6-13(12)21-14/h5-8,10,18H,9H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate?
tert-butyl N-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate has a molecular weight of 307.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate is sourced from PubChem (CID 58047033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).