tert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate

C16H25NO2S — CID 114749430

IUPACtert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate
SMILESCC(C)C1CCc2c(NC(=O)OC(C)(C)C)csc2C1
InChIInChI=1S/C16H25NO2S/c1-10(2)11-6-7-12-13(9-20-14(12)8-11)17-15(18)19-16(3,4)5/h9-11H,6-8H2,1-5H3,(H,17,18)
InChIKeyVNJRRRDDRKZUGW-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.86
Rot. Bonds2

About tert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate

tert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate (PubChem CID 114749430) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is tert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate
PubChem CID114749430
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Nametert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate
SMILESCC(C)C1CCc2c(NC(=O)OC(C)(C)C)csc2C1
InChIInChI=1S/C16H25NO2S/c1-10(2)11-6-7-12-13(9-20-14(12)8-11)17-15(18)19-16(3,4)5/h9-11H,6-8H2,1-5H3,(H,17,18)
InChIKeyVNJRRRDDRKZUGW-UHFFFAOYSA-N
XLogP4.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine
CID 114748818
tert-butyl N-[1-(3-oxocyclopentyl)ethyl]carbamate
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tert-butyl N-(1-benzothiophen-3-yl)carbamate
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tert-butyl N-(4-aminothiophen-3-yl)carbamate
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tert-butyl N-(4-butan-2-ylthiophen-3-yl)carbamate
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tert-butyl N-[4-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate
CID 19100804
tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
CID 102449138
tert-butyl N-[5-(1-cyclopropylethoxy)-2-fluoro-4-pyridinyl]carbamate
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tert-butyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
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tert-butyl N-[4-[(3-propan-2-ylcyclobutyl)amino]cyclohexyl]carbamate
CID 103578438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate?
The IUPAC name of tert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate (CID 114749430) is tert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate is CC(C)C1CCc2c(NC(=O)OC(C)(C)C)csc2C1.
What is the InChIKey of tert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate?
The InChIKey is VNJRRRDDRKZUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-10(2)11-6-7-12-13(9-20-14(12)8-11)17-15(18)19-16(3,4)5/h9-11H,6-8H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate?
tert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate has a molecular weight of 295.45 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbamate is sourced from PubChem (CID 114749430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).