tert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate

C14H16N2O3S — CID 73014117

IUPACtert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate
SMILESCC(C)(C)OC(=O)NC=Nc1cc2ccc(O)cc2s1
InChIInChI=1S/C14H16N2O3S/c1-14(2,3)19-13(18)16-8-15-12-6-9-4-5-10(17)7-11(9)20-12/h4-8,17H,1-3H3,(H,15,16,18)
InChIKeyPTPWXXJLSZPNMG-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.79
Rot. Bonds2

About tert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate

tert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate (PubChem CID 73014117) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is tert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate
PubChem CID73014117
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nametert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate
SMILESCC(C)(C)OC(=O)NC=Nc1cc2ccc(O)cc2s1
InChIInChI=1S/C14H16N2O3S/c1-14(2,3)19-13(18)16-8-15-12-6-9-4-5-10(17)7-11(9)20-12/h4-8,17H,1-3H3,(H,15,16,18)
InChIKeyPTPWXXJLSZPNMG-UHFFFAOYSA-N
XLogP3.79
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.79
H-Bond Donors ≤ 52
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-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
CID 68955268
tert-butyl N-(7-hydroxynaphthalen-2-yl)carbamate
CID 59683245
N-(6-hydroxy-1-benzothiophen-2-yl)acetamide
CID 157022042
tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
CID 87900359
tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate
CID 16731403
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-[(E)-[4-[3-(2-amino-4-methoxy-6-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
CID 87900256
tert-butyl N-(2-ethyl-4-hydroxyphenyl)carbamate
CID 143575571
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate
CID 68717374
tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-methylphenyl)ethyl]carbamate
CID 77221627

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate?
The IUPAC name of tert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate (CID 73014117) is tert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate?
The canonical SMILES for tert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate is CC(C)(C)OC(=O)NC=Nc1cc2ccc(O)cc2s1.
What is the InChIKey of tert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate?
The InChIKey is PTPWXXJLSZPNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-14(2,3)19-13(18)16-8-15-12-6-9-4-5-10(17)7-11(9)20-12/h4-8,17H,1-3H3,(H,15,16,18).
What are the key properties of tert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate?
tert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate has a molecular weight of 292.36 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate is sourced from PubChem (CID 73014117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).