tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate

C14H16N2O3S — CID 137347474

IUPACtert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cc2c(O)cccc2s1
InChIInChI=1S/C14H16N2O3S/c1-14(2,3)19-13(18)16-12(15)11-7-8-9(17)5-4-6-10(8)20-11/h4-7,17H,1-3H3,(H2,15,16,18)
InChIKeyHRJHRORNQHTOOK-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.46
Rot. Bonds1

About tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate

tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate (PubChem CID 137347474) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate
PubChem CID137347474
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nametert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cc2c(O)cccc2s1
InChIInChI=1S/C14H16N2O3S/c1-14(2,3)19-13(18)16-12(15)11-7-8-9(17)5-4-6-10(8)20-11/h4-7,17H,1-3H3,(H2,15,16,18)
InChIKeyHRJHRORNQHTOOK-UHFFFAOYSA-N
XLogP3.46
TPSA82.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate
CID 138059480
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate
CID 142499829
tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate
CID 173285248
tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate
CID 137346533
4-hydroxy-1-benzothiophene-2-carboxylic acid
CID 84665318
tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate
CID 141010592
tert-butyl N-dibenzothiophen-4-ylcarbamate
CID 10946489
tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate
CID 144860217
tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate
CID 140666144
tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate
CID 167341418
tert-butyl 2-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 141015215
tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride
CID 137346614

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate?
The IUPAC name of tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate (CID 137347474) is tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate?
The canonical SMILES for tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1cc2c(O)cccc2s1.
What is the InChIKey of tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate?
The InChIKey is HRJHRORNQHTOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-14(2,3)19-13(18)16-12(15)11-7-8-9(17)5-4-6-10(8)20-11/h4-7,17H,1-3H3,(H2,15,16,18).
What are the key properties of tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate?
tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate has a molecular weight of 292.36 g/mol, XLogP of 3.46, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate is sourced from PubChem (CID 137347474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).