[(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate

C11H6N2O4S3 — CID 45108506

IUPAC[(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate
SMILESN#C/C(=N\OC(=O)c1cccs1)S(=O)(=O)c1cccs1
InChIInChI=1S/C11H6N2O4S3/c12-7-9(20(15,16)10-4-2-6-19-10)13-17-11(14)8-3-1-5-18-8/h1-6H/b13-9+
InChIKeyVTNVBKCPNFKMCK-UKTHLTGXSA-N
MW326.38 g/mol
LogP2.28
Rot. Bonds3

About [(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate

[(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate (PubChem CID 45108506) has the molecular formula C11H6N2O4S3 and a molecular weight of 326.38 g/mol. Its IUPAC name is [(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate
PubChem CID45108506
Molecular FormulaC11H6N2O4S3
Molecular Weight326.38 g/mol
Exact Mass325.95
IUPAC Name[(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate
SMILESN#C/C(=N\OC(=O)c1cccs1)S(=O)(=O)c1cccs1
InChIInChI=1S/C11H6N2O4S3/c12-7-9(20(15,16)10-4-2-6-19-10)13-17-11(14)8-3-1-5-18-8/h1-6H/b13-9+
InChIKeyVTNVBKCPNFKMCK-UKTHLTGXSA-N
XLogP2.28
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate?
The IUPAC name of [(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate (CID 45108506) is [(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate.
What is the SMILES notation for [(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate?
The canonical SMILES for [(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate is N#C/C(=N\OC(=O)c1cccs1)S(=O)(=O)c1cccs1.
What is the InChIKey of [(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate?
The InChIKey is VTNVBKCPNFKMCK-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H6N2O4S3/c12-7-9(20(15,16)10-4-2-6-19-10)13-17-11(14)8-3-1-5-18-8/h1-6H/b13-9+.
What are the key properties of [(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate?
[(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate has a molecular weight of 326.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[cyano(thiophen-2-ylsulfonyl)methylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 45108506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).