[[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate

C16H16N2O3S2 — CID 173271404

IUPAC[[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
SMILESCCCc1ccc(C(C#N)=C2C=CC(=NOS(C)(=O)=O)S2)cc1
InChIInChI=1S/C16H16N2O3S2/c1-3-4-12-5-7-13(8-6-12)14(11-17)15-9-10-16(22-15)18-21-23(2,19)20/h5-10H,3-4H2,1-2H3
InChIKeyROSJEBMZBVKJSK-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.47
Rot. Bonds5

About [[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate

[[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate (PubChem CID 173271404) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
PubChem CID173271404
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name[[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
SMILESCCCc1ccc(C(C#N)=C2C=CC(=NOS(C)(=O)=O)S2)cc1
InChIInChI=1S/C16H16N2O3S2/c1-3-4-12-5-7-13(8-6-12)14(11-17)15-9-10-16(22-15)18-21-23(2,19)20/h5-10H,3-4H2,1-2H3
InChIKeyROSJEBMZBVKJSK-UHFFFAOYSA-N
XLogP3.47
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.47
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
[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate
CID 89050341
[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 87399461
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 122599444
4-[1-(4-propylphenyl)ethylideneamino]benzonitrile
CID 71370540
[4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate
CID 23159376
(Z)-N-methoxy-1-(4-propylphenyl)ethanimine
CID 90777265
N,N-bis(cyanomethyl)-4-propylbenzamide
CID 52832525
3-(4-propylphenyl)but-2-enenitrile
CID 76913920
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
1-cyano-N-[2-methyl-2-(4-propylphenyl)propyl]formamide
CID 115172771
ethane;4-propylbenzoic acid
CID 91047964

Frequently Asked Questions

What is the IUPAC name of [[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The IUPAC name of [[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate (CID 173271404) is [[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate.
What is the SMILES notation for [[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The canonical SMILES for [[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate is CCCc1ccc(C(C#N)=C2C=CC(=NOS(C)(=O)=O)S2)cc1.
What is the InChIKey of [[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The InChIKey is ROSJEBMZBVKJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-3-4-12-5-7-13(8-6-12)14(11-17)15-9-10-16(22-15)18-21-23(2,19)20/h5-10H,3-4H2,1-2H3.
What are the key properties of [[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
[[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate has a molecular weight of 348.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate is sourced from PubChem (CID 173271404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).