4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid

C17H10N4O4S — CID 50885714

IUPAC4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid
SMILESN#CC(C#N)=C(N)/C(C#N)=C/c1ccc(-c2ccc(S(=O)(=O)O)cc2)o1
InChIInChI=1S/C17H10N4O4S/c18-8-12(17(21)13(9-19)10-20)7-14-3-6-16(25-14)11-1-4-15(5-2-11)26(22,23)24/h1-7H,21H2,(H,22,23,24)/b12-7+
InChIKeyQOQHQZCXSIBJPN-KPKJPENVSA-N
MW366.36 g/mol
LogP2.36
Rot. Bonds4

About 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid

4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid (PubChem CID 50885714) has the molecular formula C17H10N4O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid
PubChem CID50885714
Molecular FormulaC17H10N4O4S
Molecular Weight366.36 g/mol
Exact Mass366.04
IUPAC Name4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid
SMILESN#CC(C#N)=C(N)/C(C#N)=C/c1ccc(-c2ccc(S(=O)(=O)O)cc2)o1
InChIInChI=1S/C17H10N4O4S/c18-8-12(17(21)13(9-19)10-20)7-14-3-6-16(25-14)11-1-4-15(5-2-11)26(22,23)24/h1-7H,21H2,(H,22,23,24)/b12-7+
InChIKeyQOQHQZCXSIBJPN-KPKJPENVSA-N
XLogP2.36
TPSA164.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4736035
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide
CID 3444453
(3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154584
2-amino-4-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 3594860
3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 2866324
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 726345
2-cyano-N-(4-sulfamoylphenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
CID 3137858
ethyl (E)-3-[5-[4-(acetylsulfamoyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoate
CID 1273104
(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6199343
2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4579676
(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154587

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid (CID 50885714) is 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid is N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(-c2ccc(S(=O)(=O)O)cc2)o1.
What is the InChIKey of 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid?
The InChIKey is QOQHQZCXSIBJPN-KPKJPENVSA-N. The full InChI is InChI=1S/C17H10N4O4S/c18-8-12(17(21)13(9-19)10-20)7-14-3-6-16(25-14)11-1-4-15(5-2-11)26(22,23)24/h1-7H,21H2,(H,22,23,24)/b12-7+.
What are the key properties of 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid?
4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid has a molecular weight of 366.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 50885714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).