[[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate

C13H10N2O3S2 — CID 88579043

IUPAC[[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C1C=C/C(=C(\C#N)c2ccccc2)S1
InChIInChI=1S/C13H10N2O3S2/c1-20(16,17)18-15-13-8-7-12(19-13)11(9-14)10-5-3-2-4-6-10/h2-8H,1H3/b12-11-,15-13?
InChIKeyWOTRZAJOLWWZNI-IQTXGCLZSA-N
MW306.37 g/mol
LogP2.51
Rot. Bonds3

About [[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate

[[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate (PubChem CID 88579043) has the molecular formula C13H10N2O3S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is [[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
PubChem CID88579043
Molecular FormulaC13H10N2O3S2
Molecular Weight306.37 g/mol
Exact Mass306.01
IUPAC Name[[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C1C=C/C(=C(\C#N)c2ccccc2)S1
InChIInChI=1S/C13H10N2O3S2/c1-20(16,17)18-15-13-8-7-12(19-13)11(9-14)10-5-3-2-4-6-10/h2-8H,1H3/b12-11-,15-13?
InChIKeyWOTRZAJOLWWZNI-IQTXGCLZSA-N
XLogP2.51
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.51
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

[[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 54415519
[(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 22184215
[[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 173271404
[4-[[5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 91343407
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate
CID 123801392
[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate
CID 89050341
(2Z)-2-(5-methoxyiminothiophen-2-ylidene)-2-(3-methoxyphenyl)acetonitrile
CID 160536439
[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 54454802
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate
CID 175391148
[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 87399461
[4-[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 160575874
[4-[(Z)-cyano-(5-methoxyiminothiophen-2-ylidene)methyl]phenoxy]methanesulfinate
CID 118594940

Frequently Asked Questions

What is the IUPAC name of [[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The IUPAC name of [[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate (CID 88579043) is [[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate.
What is the SMILES notation for [[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The canonical SMILES for [[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate is CS(=O)(=O)ON=C1C=C/C(=C(\C#N)c2ccccc2)S1.
What is the InChIKey of [[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The InChIKey is WOTRZAJOLWWZNI-IQTXGCLZSA-N. The full InChI is InChI=1S/C13H10N2O3S2/c1-20(16,17)18-15-13-8-7-12(19-13)11(9-14)10-5-3-2-4-6-10/h2-8H,1H3/b12-11-,15-13?.
What are the key properties of [[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
[[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate has a molecular weight of 306.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate is sourced from PubChem (CID 88579043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).