[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate

C14H12N2O3S2 — CID 122599444

IUPAC[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
SMILESCc1ccccc1/C(C#N)=C1/C=CSC1=NOS(C)(=O)=O
InChIInChI=1S/C14H12N2O3S2/c1-10-5-3-4-6-11(10)13(9-15)12-7-8-20-14(12)16-19-21(2,17)18/h3-8H,1-2H3/b13-12-,16-14?
InChIKeyAWEMOBYTDPLXBC-VWTJHWJHSA-N
MW320.40 g/mol
LogP2.82
Rot. Bonds3

About [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate

[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate (PubChem CID 122599444) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
PubChem CID122599444
Molecular FormulaC14H12N2O3S2
Molecular Weight320.40 g/mol
Exact Mass320.03
IUPAC Name[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
SMILESCc1ccccc1/C(C#N)=C1/C=CSC1=NOS(C)(=O)=O
InChIInChI=1S/C14H12N2O3S2/c1-10-5-3-4-6-11(10)13(9-15)12-7-8-20-14(12)16-19-21(2,17)18/h3-8H,1-2H3/b13-12-,16-14?
InChIKeyAWEMOBYTDPLXBC-VWTJHWJHSA-N
XLogP2.82
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The IUPAC name of [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate (CID 122599444) is [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate.
What is the SMILES notation for [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The canonical SMILES for [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate is Cc1ccccc1/C(C#N)=C1/C=CSC1=NOS(C)(=O)=O.
What is the InChIKey of [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The InChIKey is AWEMOBYTDPLXBC-VWTJHWJHSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c1-10-5-3-4-6-11(10)13(9-15)12-7-8-20-14(12)16-19-21(2,17)18/h3-8H,1-2H3/b13-12-,16-14?.
What are the key properties of [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate has a molecular weight of 320.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate is sourced from PubChem (CID 122599444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).