tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate

C14H16N2O2S — CID 16731403

IUPACtert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1cc2ccccc2s1
InChIInChI=1S/C14H16N2O2S/c1-14(2,3)18-13(17)16-15-9-11-8-10-6-4-5-7-12(10)19-11/h4-9H,1-3H3,(H,16,17)/b15-9+
InChIKeyJQXFUJBHODYWAW-OQLLNIDSSA-N
MW276.36 g/mol
LogP3.76
Rot. Bonds2

About tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate

tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate (PubChem CID 16731403) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate
PubChem CID16731403
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Nametert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1cc2ccccc2s1
InChIInChI=1S/C14H16N2O2S/c1-14(2,3)18-13(17)16-15-9-11-8-10-6-4-5-7-12(10)19-11/h4-9H,1-3H3,(H,16,17)/b15-9+
InChIKeyJQXFUJBHODYWAW-OQLLNIDSSA-N
XLogP3.76
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(Z)-thiophen-2-ylmethylideneamino]carbamate
CID 5399730
methyl (2R)-2-(4-chlorophenyl)-2-[[2-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1-benzothiophen-6-yl]oxy]acetate
CID 97305505
tert-butyl N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]carbamate
CID 6391739
tert-butyl N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]carbamate
CID 136898949
tert-butyl N-[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
CID 2692498
tert-butyl N-[2-(1-benzothiophen-2-yl)-2-oxoethyl]carbamate
CID 21064726
methyl 4-(1-benzothiophen-2-yl)but-3-enoate
CID 170501008
1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91015241
tert-butyl N-[(E)-(3,5-difluorophenyl)methylideneamino]carbamate
CID 59016011
tert-butyl N-[(Z)-[(2S)-2-phenylpropylidene]amino]carbamate
CID 9074824
tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate
CID 102407716
tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170832259

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate (CID 16731403) is tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate is CC(C)(C)OC(=O)N/N=C/c1cc2ccccc2s1.
What is the InChIKey of tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate?
The InChIKey is JQXFUJBHODYWAW-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-14(2,3)18-13(17)16-15-9-11-8-10-6-4-5-7-12(10)19-11/h4-9H,1-3H3,(H,16,17)/b15-9+.
What are the key properties of tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate?
tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate has a molecular weight of 276.36 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate is sourced from PubChem (CID 16731403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).