2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid

C29H22N4O14S4 — CID 59902155

IUPAC2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid
SMILESCCOC(=O)c1[nH]n(-c2cc(SO)ccc2S(=O)(=O)O)c(=O)c1C=CC=C/C=C1\C(=O)N(c2cc(SO)ccc2S(=O)(=O)O)N=C1C(=O)C#CO
InChIInChI=1S/C29H22N4O14S4/c1-2-47-29(38)26-19(28(37)33(31-26)21-15-17(49-40)9-11-24(21)51(44,45)46)7-5-3-4-6-18-25(22(35)12-13-34)30-32(27(18)36)20-14-16(48-39)8-10-23(20)50(41,42)43/h3-11,14-15,31,34,39-40H,2H2,1H3,(H,41,42,43)(H,44,45,46)/b4-3?,7-5?,18-6-
InChIKeyFYPNOMKQQXROBZ-WAUYMUGTSA-N
MW778.78 g/mol
LogP2.77
Rot. Bonds12

About 2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid

2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid (PubChem CID 59902155) has the molecular formula C29H22N4O14S4 and a molecular weight of 778.78 g/mol. Its IUPAC name is 2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid
PubChem CID59902155
Molecular FormulaC29H22N4O14S4
Molecular Weight778.78 g/mol
Exact Mass778.00
IUPAC Name2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid
SMILESCCOC(=O)c1[nH]n(-c2cc(SO)ccc2S(=O)(=O)O)c(=O)c1C=CC=C/C=C1\C(=O)N(c2cc(SO)ccc2S(=O)(=O)O)N=C1C(=O)C#CO
InChIInChI=1S/C29H22N4O14S4/c1-2-47-29(38)26-19(28(37)33(31-26)21-15-17(49-40)9-11-24(21)51(44,45)46)7-5-3-4-6-18-25(22(35)12-13-34)30-32(27(18)36)20-14-16(48-39)8-10-23(20)50(41,42)43/h3-11,14-15,31,34,39-40H,2H2,1H3,(H,41,42,43)(H,44,45,46)/b4-3?,7-5?,18-6-
InChIKeyFYPNOMKQQXROBZ-WAUYMUGTSA-N
XLogP2.77
TPSA283.26 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.78
LogP ≤ 52.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid?
The IUPAC name of 2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid (CID 59902155) is 2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid.
What is the SMILES notation for 2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid?
The canonical SMILES for 2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid is CCOC(=O)c1[nH]n(-c2cc(SO)ccc2S(=O)(=O)O)c(=O)c1C=CC=C/C=C1\C(=O)N(c2cc(SO)ccc2S(=O)(=O)O)N=C1C(=O)C#CO.
What is the InChIKey of 2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid?
The InChIKey is FYPNOMKQQXROBZ-WAUYMUGTSA-N. The full InChI is InChI=1S/C29H22N4O14S4/c1-2-47-29(38)26-19(28(37)33(31-26)21-15-17(49-40)9-11-24(21)51(44,45)46)7-5-3-4-6-18-25(22(35)12-13-34)30-32(27(18)36)20-14-16(48-39)8-10-23(20)50(41,42)43/h3-11,14-15,31,34,39-40H,2H2,1H3,(H,41,42,43)(H,44,45,46)/b4-3?,7-5?,18-6-.
What are the key properties of 2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid?
2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid has a molecular weight of 778.78 g/mol, XLogP of 2.77, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid is sourced from PubChem (CID 59902155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).