[(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate

C14H13NO4S3 — CID 57075047

IUPAC[(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate
SMILESCSc1ccc(C(=C=O)C2C=C/C(=N\OS(C)(=O)=O)S2)cc1
InChIInChI=1S/C14H13NO4S3/c1-20-11-5-3-10(4-6-11)12(9-16)13-7-8-14(21-13)15-19-22(2,17)18/h3-8,13H,1-2H3/b15-14+
InChIKeyILIKQKCWUCJBKF-CCEZHUSRSA-N
MW355.46 g/mol
LogP2.58
Rot. Bonds5

About [(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate

[(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate (PubChem CID 57075047) has the molecular formula C14H13NO4S3 and a molecular weight of 355.46 g/mol. Its IUPAC name is [(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate
PubChem CID57075047
Molecular FormulaC14H13NO4S3
Molecular Weight355.46 g/mol
Exact Mass355.00
IUPAC Name[(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate
SMILESCSc1ccc(C(=C=O)C2C=C/C(=N\OS(C)(=O)=O)S2)cc1
InChIInChI=1S/C14H13NO4S3/c1-20-11-5-3-10(4-6-11)12(9-16)13-7-8-14(21-13)15-19-22(2,17)18/h3-8,13H,1-2H3/b15-14+
InChIKeyILIKQKCWUCJBKF-CCEZHUSRSA-N
XLogP2.58
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'ketene', '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)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate?
The IUPAC name of [(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate (CID 57075047) is [(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate.
What is the SMILES notation for [(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate?
The canonical SMILES for [(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate is CSc1ccc(C(=C=O)C2C=C/C(=N\OS(C)(=O)=O)S2)cc1.
What is the InChIKey of [(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate?
The InChIKey is ILIKQKCWUCJBKF-CCEZHUSRSA-N. The full InChI is InChI=1S/C14H13NO4S3/c1-20-11-5-3-10(4-6-11)12(9-16)13-7-8-14(21-13)15-19-22(2,17)18/h3-8,13H,1-2H3/b15-14+.
What are the key properties of [(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate?
[(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate has a molecular weight of 355.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate is sourced from PubChem (CID 57075047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).