[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate

C15H14N2O3S2 — CID 123801392

IUPAC[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate
SMILESCCS(=O)(=O)ON=C1C=CC(=C(C#N)c2ccccc2C)S1
InChIInChI=1S/C15H14N2O3S2/c1-3-22(18,19)20-17-15-9-8-14(21-15)13(10-16)12-7-5-4-6-11(12)2/h4-9H,3H2,1-2H3
InChIKeyGDPMNJZCJLXWLP-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.21
Rot. Bonds4

About [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate

[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate (PubChem CID 123801392) has the molecular formula C15H14N2O3S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate.

Molecular Properties

Compound Name[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate
PubChem CID123801392
Molecular FormulaC15H14N2O3S2
Molecular Weight334.42 g/mol
Exact Mass334.04
IUPAC Name[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate
SMILESCCS(=O)(=O)ON=C1C=CC(=C(C#N)c2ccccc2C)S1
InChIInChI=1S/C15H14N2O3S2/c1-3-22(18,19)20-17-15-9-8-14(21-15)13(10-16)12-7-5-4-6-11(12)2/h4-9H,3H2,1-2H3
InChIKeyGDPMNJZCJLXWLP-UHFFFAOYSA-N
XLogP3.21
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 22184215
[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate
CID 89050341
2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile
CID 87655437
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate
CID 175391148
[4-[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 160575874
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 59115147
[(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate
CID 22608960
[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 87399461
[[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 88579043
[4-[[5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 91343407
[[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 173271404
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 122599444

Frequently Asked Questions

What is the IUPAC name of [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate?
The IUPAC name of [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate (CID 123801392) is [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate.
What is the SMILES notation for [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate?
The canonical SMILES for [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate is CCS(=O)(=O)ON=C1C=CC(=C(C#N)c2ccccc2C)S1.
What is the InChIKey of [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate?
The InChIKey is GDPMNJZCJLXWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S2/c1-3-22(18,19)20-17-15-9-8-14(21-15)13(10-16)12-7-5-4-6-11(12)2/h4-9H,3H2,1-2H3.
What are the key properties of [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate?
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate has a molecular weight of 334.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate is sourced from PubChem (CID 123801392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).