3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

C24H20N4O7S3 — CID 136501398

IUPAC3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESCCCOc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)sc(N)c2C#N)cc1
InChIInChI=1S/C24H20N4O7S3/c1-2-10-35-16-8-6-14(7-9-16)22-19(13-25)23(26)36-24(22)28-27-15-11-18-17(21(12-15)38(32,33)34)4-3-5-20(18)37(29,30)31/h3-9,11-12H,2,10,26H2,1H3,(H,29,30,31)(H,32,33,34)/b28-27+
InChIKeyGXMHAGGOURHRGT-BYYHNAKLSA-N
MW572.65 g/mol
LogP5.72
Rot. Bonds8

About 3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 136501398) has the molecular formula C24H20N4O7S3 and a molecular weight of 572.65 g/mol. Its IUPAC name is 3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
PubChem CID136501398
Molecular FormulaC24H20N4O7S3
Molecular Weight572.65 g/mol
Exact Mass572.05
IUPAC Name3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESCCCOc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)sc(N)c2C#N)cc1
InChIInChI=1S/C24H20N4O7S3/c1-2-10-35-16-8-6-14(7-9-16)22-19(13-25)23(26)36-24(22)28-27-15-11-18-17(21(12-15)38(32,33)34)4-3-5-20(18)37(29,30)31/h3-9,11-12H,2,10,26H2,1H3,(H,29,30,31)(H,32,33,34)/b28-27+
InChIKeyGXMHAGGOURHRGT-BYYHNAKLSA-N
XLogP5.72
TPSA192.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136501390
3-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 90086802
3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 90086696
tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate
CID 140609317
pentalithium;disodium;3-[[5-amino-3-[3-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;7-[[3-[3-(benzylamino)phenyl]-5-[[2-[(4-chlorobenzene-5-id-1-yl)amino]-6-(4-chloro-3-sulfonatoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]-3H-naphthalen-3-ide-1,5-disulfonate;2-chloro-5-[[6-[(4-chlorobenzene-5-id-1-yl)amino]-3-cyano-4-methyl-2-pyridinyl]amino]benzenesulfonate;tetrakis(sulfur trioxide)
CID 158953927
3-(methylideneamino)naphthalene-1,5-disulfonic acid
CID 89357618
3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 21351279
7-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-(4-sulfophenyl)thiophen-2-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 90088926
3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
CID 88913075
(4-propoxyphenyl)-[4-[4-[4-[(4-propoxyphenyl)diazenyl]phenyl]phenyl]phenyl]diazene
CID 139387262
3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20677980
2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid
CID 39079267

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
The IUPAC name of 3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (CID 136501398) is 3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is CCCOc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)sc(N)c2C#N)cc1.
What is the InChIKey of 3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
The InChIKey is GXMHAGGOURHRGT-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H20N4O7S3/c1-2-10-35-16-8-6-14(7-9-16)22-19(13-25)23(26)36-24(22)28-27-15-11-18-17(21(12-15)38(32,33)34)4-3-5-20(18)37(29,30)31/h3-9,11-12H,2,10,26H2,1H3,(H,29,30,31)(H,32,33,34)/b28-27+.
What are the key properties of 3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 572.65 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-4-cyano-3-(4-propoxyphenyl)thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 136501398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).