[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate

C16H16N2O5S3 — CID 89050341

IUPAC[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate
SMILESCc1ccccc1/C(C#N)=C1\C=CC(=NOS(=O)(=O)C(C)S(C)(=O)=O)S1
InChIInChI=1S/C16H16N2O5S3/c1-11-6-4-5-7-13(11)14(10-17)15-8-9-16(24-15)18-23-26(21,22)12(2)25(3,19)20/h4-9,12H,1-3H3/b15-14+,18-16?
InChIKeyNBBFWZQXWYWOFA-AOZIHAJDSA-N
MW412.51 g/mol
LogP2.58
Rot. Bonds5

About [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate

[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate (PubChem CID 89050341) has the molecular formula C16H16N2O5S3 and a molecular weight of 412.51 g/mol. Its IUPAC name is [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate.

Molecular Properties

Compound Name[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate
PubChem CID89050341
Molecular FormulaC16H16N2O5S3
Molecular Weight412.51 g/mol
Exact Mass412.02
IUPAC Name[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate
SMILESCc1ccccc1/C(C#N)=C1\C=CC(=NOS(=O)(=O)C(C)S(C)(=O)=O)S1
InChIInChI=1S/C16H16N2O5S3/c1-11-6-4-5-7-13(11)14(10-17)15-8-9-16(24-15)18-23-26(21,22)12(2)25(3,19)20/h4-9,12H,1-3H3/b15-14+,18-16?
InChIKeyNBBFWZQXWYWOFA-AOZIHAJDSA-N
XLogP2.58
TPSA113.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate
CID 123801392
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate
CID 175391148
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 59115147
2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile
CID 87655437
[4-[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 160575874
[[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 88579043
[(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
[4-[[5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 91343407
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 122599444
[[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 54415519

Frequently Asked Questions

What is the IUPAC name of [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate?
The IUPAC name of [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate (CID 89050341) is [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate.
What is the SMILES notation for [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate?
The canonical SMILES for [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate is Cc1ccccc1/C(C#N)=C1\C=CC(=NOS(=O)(=O)C(C)S(C)(=O)=O)S1.
What is the InChIKey of [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate?
The InChIKey is NBBFWZQXWYWOFA-AOZIHAJDSA-N. The full InChI is InChI=1S/C16H16N2O5S3/c1-11-6-4-5-7-13(11)14(10-17)15-8-9-16(24-15)18-23-26(21,22)12(2)25(3,19)20/h4-9,12H,1-3H3/b15-14+,18-16?.
What are the key properties of [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate?
[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate has a molecular weight of 412.51 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate is sourced from PubChem (CID 89050341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).