(2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one

C16H10N2O2S2 — CID 102586418

IUPAC(2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
SMILESNc1cccc2c1S/C(=C1/Sc3c(N)cccc3C1=O)C2=O
InChIInChI=1S/C16H10N2O2S2/c17-9-5-1-3-7-11(19)15(21-13(7)9)16-12(20)8-4-2-6-10(18)14(8)22-16/h1-6H,17-18H2/b16-15+
InChIKeyNYHBBGMMEMJSMP-FOCLMDBBSA-N
MW326.40 g/mol
LogP3.34
Rot. Bonds

About (2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one

(2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (PubChem CID 102586418) has the molecular formula C16H10N2O2S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
PubChem CID102586418
Molecular FormulaC16H10N2O2S2
Molecular Weight326.40 g/mol
Exact Mass326.02
IUPAC Name(2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
SMILESNc1cccc2c1S/C(=C1/Sc3c(N)cccc3C1=O)C2=O
InChIInChI=1S/C16H10N2O2S2/c17-9-5-1-3-7-11(19)15(21-13(7)9)16-12(20)8-4-2-6-10(18)14(8)22-16/h1-6H,17-18H2/b16-15+
InChIKeyNYHBBGMMEMJSMP-FOCLMDBBSA-N
XLogP3.34
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The IUPAC name of (2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (CID 102586418) is (2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The canonical SMILES for (2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one is Nc1cccc2c1S/C(=C1/Sc3c(N)cccc3C1=O)C2=O.
What is the InChIKey of (2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The InChIKey is NYHBBGMMEMJSMP-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H10N2O2S2/c17-9-5-1-3-7-11(19)15(21-13(7)9)16-12(20)8-4-2-6-10(18)14(8)22-16/h1-6H,17-18H2/b16-15+.
What are the key properties of (2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
(2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one has a molecular weight of 326.40 g/mol, XLogP of 3.34, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one is sourced from PubChem (CID 102586418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).