(E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid

C48H48N2O6S2 — CID 102288923

IUPAC(E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(/C=C(\C#N)C(=O)O)c5ccccc45)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C48H48N2O6S2/c1-3-5-7-11-27-53-38-23-19-36(20-24-38)50(37-21-25-39(26-22-37)54-28-12-8-6-4-2)35-17-15-33(16-18-35)45-43-44(56-30-29-55-43)47(58-45)46-41-14-10-9-13-40(41)42(57-46)31-34(32-49)48(51)52/h9-10,13-26,31H,3-8,11-12,27-30H2,1-2H3,(H,51,52)/b34-31+
InChIKeyDFHJEUMXSSYSBI-WUVHBKSUSA-N
MW813.05 g/mol
LogP13.45
Rot. Bonds19

About (E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid

(E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid (PubChem CID 102288923) has the molecular formula C48H48N2O6S2 and a molecular weight of 813.05 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid
PubChem CID102288923
Molecular FormulaC48H48N2O6S2
Molecular Weight813.05 g/mol
Exact Mass812.30
IUPAC Name(E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(/C=C(\C#N)C(=O)O)c5ccccc45)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C48H48N2O6S2/c1-3-5-7-11-27-53-38-23-19-36(20-24-38)50(37-21-25-39(26-22-37)54-28-12-8-6-4-2)35-17-15-33(16-18-35)45-43-44(56-30-29-55-43)47(58-45)46-41-14-10-9-13-40(41)42(57-46)31-34(32-49)48(51)52/h9-10,13-26,31H,3-8,11-12,27-30H2,1-2H3,(H,51,52)/b34-31+
InChIKeyDFHJEUMXSSYSBI-WUVHBKSUSA-N
XLogP13.45
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.05
LogP ≤ 513.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid with MolForge

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Related Compounds

CID 91449166
CID 91449166
CID 102130343
CID 102130343
CID 123383492
CID 123383492
CID 101477264
CID 101477264
CID 101583535
CID 101583535
CID 102288920
CID 102288920
CID 102288921
CID 102288921
CID 102288922
CID 102288922
CID 102288924
CID 102288924
CID 102288925
CID 102288925
CID 134849458
CID 134849458
CID 139256807
CID 139256807

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid (CID 102288923) is (E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(/C=C(\C#N)C(=O)O)c5ccccc45)c4c3OCCO4)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid?
The InChIKey is DFHJEUMXSSYSBI-WUVHBKSUSA-N. The full InChI is InChI=1S/C48H48N2O6S2/c1-3-5-7-11-27-53-38-23-19-36(20-24-38)50(37-21-25-39(26-22-37)54-28-12-8-6-4-2)35-17-15-33(16-18-35)45-43-44(56-30-29-55-43)47(58-45)46-41-14-10-9-13-40(41)42(57-46)31-34(32-49)48(51)52/h9-10,13-26,31H,3-8,11-12,27-30H2,1-2H3,(H,51,52)/b34-31+.
What are the key properties of (E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid?
(E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid has a molecular weight of 813.05 g/mol, XLogP of 13.45, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-benzothiophen-1-yl]prop-2-enoic acid is sourced from PubChem (CID 102288923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).