(NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine

C12H13NO3S — CID 19828098

IUPAC(NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine
SMILESCOc1cc2cc(/C(C)=N\O)sc2cc1OC
InChIInChI=1S/C12H13NO3S/c1-7(13-14)11-5-8-4-9(15-2)10(16-3)6-12(8)17-11/h4-6,14H,1-3H3/b13-7-
InChIKeyGNHDHKZOVWRKMD-QPEQYQDCSA-N
MW251.31 g/mol
LogP3.12
Rot. Bonds3

About (NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine

(NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine (PubChem CID 19828098) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine
PubChem CID19828098
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine
SMILESCOc1cc2cc(/C(C)=N\O)sc2cc1OC
InChIInChI=1S/C12H13NO3S/c1-7(13-14)11-5-8-4-9(15-2)10(16-3)6-12(8)17-11/h4-6,14H,1-3H3/b13-7-
InChIKeyGNHDHKZOVWRKMD-QPEQYQDCSA-N
XLogP3.12
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine (CID 19828098) is (NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine is COc1cc2cc(/C(C)=N\O)sc2cc1OC.
What is the InChIKey of (NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine?
The InChIKey is GNHDHKZOVWRKMD-QPEQYQDCSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-7(13-14)11-5-8-4-9(15-2)10(16-3)6-12(8)17-11/h4-6,14H,1-3H3/b13-7-.
What are the key properties of (NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine?
(NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine has a molecular weight of 251.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-(5,6-dimethoxy-1-benzothiophen-2-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 19828098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).