tert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate

C13H19NO2S — CID 139917087

IUPACtert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2sccc2C1
InChIInChI=1S/C13H19NO2S/c1-13(2,3)16-12(15)14-10-4-5-11-9(8-10)6-7-17-11/h6-7,10H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyAUGHUNSAFPJSGW-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.13
Rot. Bonds1

About tert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate

tert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate (PubChem CID 139917087) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is tert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate
PubChem CID139917087
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nametert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2sccc2C1
InChIInChI=1S/C13H19NO2S/c1-13(2,3)16-12(15)14-10-4-5-11-9(8-10)6-7-17-11/h6-7,10H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyAUGHUNSAFPJSGW-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[(1R)-1-(6-fluoro-1-benzothiophen-2-yl)ethyl]carbamate
CID 139696810
tert-butyl N-[2-(7-fluoro-1-benzothiophen-5-yl)ethyl]carbamate
CID 142472771
tert-butyl N-[2-(4-fluoro-1-benzothiophen-5-yl)ethyl]carbamate
CID 142472947
tert-butyl N-[2-(6-fluoro-1-benzothiophen-4-yl)ethyl]carbamate
CID 142473047
tert-butyl N-(2-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)-N-methylcarbamate
CID 176347608
tert-butyl N-(3-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)-N-methylcarbamate
CID 176347643
tert-butyl N-[(5R)-3-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamate
CID 176347674
tert-butyl N-(3-fluoro-2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate
CID 176347737
tert-butyl N-methyl-N-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamate
CID 176347776
tert-butyl N-(2-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)-N-methylcarbamate
CID 176348197
tert-butyl N-(3-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate
CID 176348323
tert-butyl N-[(5R)-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-methylcarbamate
CID 176348346

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate?
The IUPAC name of tert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate (CID 139917087) is tert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate is CC(C)(C)OC(=O)NC1CCc2sccc2C1.
What is the InChIKey of tert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate?
The InChIKey is AUGHUNSAFPJSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,3)16-12(15)14-10-4-5-11-9(8-10)6-7-17-11/h6-7,10H,4-5,8H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate?
tert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate has a molecular weight of 253.37 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate is sourced from PubChem (CID 139917087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).