tert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid

C16H21NO3S — CID 67015795

IUPACtert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid
SMILESCC(c1cc2cc(CO)ccc2s1)N(C(=O)O)C(C)(C)C
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,19,20)
InChIKeyWBTJLUKGSSWZNQ-UHFFFAOYSA-N
MW307.42 g/mol
LogP4.23
Rot. Bonds3

About tert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid

tert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid (PubChem CID 67015795) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is tert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid
PubChem CID67015795
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Nametert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid
SMILESCC(c1cc2cc(CO)ccc2s1)N(C(=O)O)C(C)(C)C
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,19,20)
InChIKeyWBTJLUKGSSWZNQ-UHFFFAOYSA-N
XLogP4.23
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[3-(hydroxymethyl)-1-benzothiophen-7-yl]methyl]-N-methylcarbamate
CID 20144467
Tert-butyl 4-hydroxy-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate
CID 21866141
1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol
CID 54186404
(2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
CID 57163983
2-[(2,3-Dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
CID 57325116
tert-butyl N-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate
CID 58047033
tert-butyl N-[1-[6-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamate
CID 58047487
Tert-butyl 4-(1-benzothiophen-5-yl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 58760006
Tert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate
CID 58760099
(2-hydroxymethyl-benzo[b]thiophen-5-ylmethyl)-carbamic Acid t-butyl Ester
CID 66941872
Tert-butyl-[1-[6-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid
CID 67015810
6-[(Diethylamino)methyl]benzo[b]thiophene-2-methanol
CID 67333477

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid (CID 67015795) is tert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid is CC(c1cc2cc(CO)ccc2s1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid?
The InChIKey is WBTJLUKGSSWZNQ-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,19,20).
What are the key properties of tert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid?
tert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid has a molecular weight of 307.42 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[5-(hydroxymethyl)-1-benzothiophen-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 67015795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).