5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid

C15H12N4O3S — CID 168610714

IUPAC5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESCCSc1cc(C(=O)O)c(OC)cc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C15H12N4O3S/c1-3-23-14-4-10(15(20)21)13(22-2)5-11(14)19-12(8-18)9(6-16)7-17/h4-5,19H,3H2,1-2H3,(H,20,21)
InChIKeyCRISCZOZKICZBH-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.74
Rot. Bonds6

About 5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid

5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid (PubChem CID 168610714) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
PubChem CID168610714
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESCCSc1cc(C(=O)O)c(OC)cc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C15H12N4O3S/c1-3-23-14-4-10(15(20)21)13(22-2)5-11(14)19-12(8-18)9(6-16)7-17/h4-5,19H,3H2,1-2H3,(H,20,21)
InChIKeyCRISCZOZKICZBH-UHFFFAOYSA-N
XLogP2.74
TPSA129.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 172980275
5-ethylsulfanyl-2-methoxy-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169373387
methyl 4-bromo-5-methoxy-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606891
5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610312
4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 169369654
4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 168605903
2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609705
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168607242
5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610166
2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168607608
5-ethylsulfanyl-2-methoxybenzoic acid;methanamine
CID 166157652

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid?
The IUPAC name of 5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid (CID 168610714) is 5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid.
What is the SMILES notation for 5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid?
The canonical SMILES for 5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid is CCSc1cc(C(=O)O)c(OC)cc1NC(C#N)=C(C#N)C#N.
What is the InChIKey of 5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid?
The InChIKey is CRISCZOZKICZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c1-3-23-14-4-10(15(20)21)13(22-2)5-11(14)19-12(8-18)9(6-16)7-17/h4-5,19H,3H2,1-2H3,(H,20,21).
What are the key properties of 5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid?
5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid has a molecular weight of 328.35 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid is sourced from PubChem (CID 168610714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).