(Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid

C58H47N3O4S2 — CID 58232968

IUPAC(Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(-c2sc(/C=C(/C#N)C(=O)O)c3c2OCCO3)sc1-c1cc(N(c2ccccc2)c2ccc3ccccc3c2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1
InChIInChI=1S/C58H47N3O4S2/c1-2-3-4-7-20-43-35-53(57-55-54(64-29-30-65-55)52(66-57)36-45(38-59)58(62)63)67-56(43)44-33-50(60(46-21-8-5-9-22-46)48-27-25-39-16-12-14-18-41(39)31-48)37-51(34-44)61(47-23-10-6-11-24-47)49-28-26-40-17-13-15-19-42(40)32-49/h5-6,8-19,21-28,31-37H,2-4,7,20,29-30H2,1H3,(H,62,63)/b45-36-
InChIKeyNXIPIMOWQFHLNK-DGCBYWKDSA-N
MW914.17 g/mol
LogP16.28
Rot. Bonds15

About (Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid

(Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid (PubChem CID 58232968) has the molecular formula C58H47N3O4S2 and a molecular weight of 914.17 g/mol. Its IUPAC name is (Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid
PubChem CID58232968
Molecular FormulaC58H47N3O4S2
Molecular Weight914.17 g/mol
Exact Mass913.30
IUPAC Name(Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(-c2sc(/C=C(/C#N)C(=O)O)c3c2OCCO3)sc1-c1cc(N(c2ccccc2)c2ccc3ccccc3c2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1
InChIInChI=1S/C58H47N3O4S2/c1-2-3-4-7-20-43-35-53(57-55-54(64-29-30-65-55)52(66-57)36-45(38-59)58(62)63)67-56(43)44-33-50(60(46-21-8-5-9-22-46)48-27-25-39-16-12-14-18-41(39)31-48)37-51(34-44)61(47-23-10-6-11-24-47)49-28-26-40-17-13-15-19-42(40)32-49/h5-6,8-19,21-28,31-37H,2-4,7,20,29-30H2,1H3,(H,62,63)/b45-36-
InChIKeyNXIPIMOWQFHLNK-DGCBYWKDSA-N
XLogP16.28
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.17
LogP ≤ 516.28
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid (CID 58232968) is (Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid is CCCCCCc1cc(-c2sc(/C=C(/C#N)C(=O)O)c3c2OCCO3)sc1-c1cc(N(c2ccccc2)c2ccc3ccccc3c2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1.
What is the InChIKey of (Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is NXIPIMOWQFHLNK-DGCBYWKDSA-N. The full InChI is InChI=1S/C58H47N3O4S2/c1-2-3-4-7-20-43-35-53(57-55-54(64-29-30-65-55)52(66-57)36-45(38-59)58(62)63)67-56(43)44-33-50(60(46-21-8-5-9-22-46)48-27-25-39-16-12-14-18-41(39)31-48)37-51(34-44)61(47-23-10-6-11-24-47)49-28-26-40-17-13-15-19-42(40)32-49/h5-6,8-19,21-28,31-37H,2-4,7,20,29-30H2,1H3,(H,62,63)/b45-36-.
What are the key properties of (Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid?
(Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 914.17 g/mol, XLogP of 16.28, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 58232968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).