(E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid

C55H63N3O2S4 — CID 118530785

IUPAC(E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid
SMILESCCCCCc1cc(-c2sc(-c3sc(-c4sc(C5=NN(c6ccccc6)C(c6ccccc6)C5)cc4CCCCC)cc3CCCCC)cc2CCCCC)sc1/C=C(\C#N)C(=O)O
InChIInChI=1S/C55H63N3O2S4/c1-5-9-15-25-39-31-49(61-47(39)35-43(37-56)55(59)60)52-41(27-17-11-7-3)33-51(63-52)54-42(28-18-12-8-4)34-50(64-54)53-40(26-16-10-6-2)32-48(62-53)45-36-46(38-23-19-13-20-24-38)58(57-45)44-29-21-14-22-30-44/h13-14,19-24,29-35,46H,5-12,15-18,25-28,36H2,1-4H3,(H,59,60)/b43-35+
InChIKeyLEEDHVLSRGCFQA-AMOOHMQNSA-N
MW926.40 g/mol
LogP17.21
Rot. Bonds24

About (E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid (PubChem CID 118530785) has the molecular formula C55H63N3O2S4 and a molecular weight of 926.40 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid
PubChem CID118530785
Molecular FormulaC55H63N3O2S4
Molecular Weight926.40 g/mol
Exact Mass925.38
IUPAC Name(E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid
SMILESCCCCCc1cc(-c2sc(-c3sc(-c4sc(C5=NN(c6ccccc6)C(c6ccccc6)C5)cc4CCCCC)cc3CCCCC)cc2CCCCC)sc1/C=C(\C#N)C(=O)O
InChIInChI=1S/C55H63N3O2S4/c1-5-9-15-25-39-31-49(61-47(39)35-43(37-56)55(59)60)52-41(27-17-11-7-3)33-51(63-52)54-42(28-18-12-8-4)34-50(64-54)53-40(26-16-10-6-2)32-48(62-53)45-36-46(38-23-19-13-20-24-38)58(57-45)44-29-21-14-22-30-44/h13-14,19-24,29-35,46H,5-12,15-18,25-28,36H2,1-4H3,(H,59,60)/b43-35+
InChIKeyLEEDHVLSRGCFQA-AMOOHMQNSA-N
XLogP17.21
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.40
LogP ≤ 517.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid (CID 118530785) is (E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid is CCCCCc1cc(-c2sc(-c3sc(-c4sc(C5=NN(c6ccccc6)C(c6ccccc6)C5)cc4CCCCC)cc3CCCCC)cc2CCCCC)sc1/C=C(\C#N)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid?
The InChIKey is LEEDHVLSRGCFQA-AMOOHMQNSA-N. The full InChI is InChI=1S/C55H63N3O2S4/c1-5-9-15-25-39-31-49(61-47(39)35-43(37-56)55(59)60)52-41(27-17-11-7-3)33-51(63-52)54-42(28-18-12-8-4)34-50(64-54)53-40(26-16-10-6-2)32-48(62-53)45-36-46(38-23-19-13-20-24-38)58(57-45)44-29-21-14-22-30-44/h13-14,19-24,29-35,46H,5-12,15-18,25-28,36H2,1-4H3,(H,59,60)/b43-35+.
What are the key properties of (E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid has a molecular weight of 926.40 g/mol, XLogP of 17.21, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 118530785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).