(E)-2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid

C50H52N2O6S2 — CID 102288925

IUPAC(E)-2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(/C=C(\C#N)C(=O)O)c5c4C4C=CC5CC4)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C50H52N2O6S2/c1-3-5-7-9-27-55-40-23-19-38(20-24-40)52(39-21-25-41(26-22-39)56-28-10-8-6-4-2)37-17-15-35(16-18-37)47-45-46(58-30-29-57-45)49(60-47)48-44-34-13-11-33(12-14-34)43(44)42(59-48)31-36(32-51)50(53)54/h11,13,15-26,31,33-34H,3-10,12,14,27-30H2,1-2H3,(H,53,54)/b36-31+
InChIKeySZAJVMSBGPEXCR-XKMRCYARSA-N
MW841.11 g/mol
LogP13.83
Rot. Bonds19

About (E)-2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid (PubChem CID 102288925) has the molecular formula C50H52N2O6S2 and a molecular weight of 841.11 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid
PubChem CID102288925
Molecular FormulaC50H52N2O6S2
Molecular Weight841.11 g/mol
Exact Mass840.33
IUPAC Name(E)-2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(/C=C(\C#N)C(=O)O)c5c4C4C=CC5CC4)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C50H52N2O6S2/c1-3-5-7-9-27-55-40-23-19-38(20-24-40)52(39-21-25-41(26-22-39)56-28-10-8-6-4-2)37-17-15-35(16-18-37)47-45-46(58-30-29-57-45)49(60-47)48-44-34-13-11-33(12-14-34)43(44)42(59-48)31-36(32-51)50(53)54/h11,13,15-26,31,33-34H,3-10,12,14,27-30H2,1-2H3,(H,53,54)/b36-31+
InChIKeySZAJVMSBGPEXCR-XKMRCYARSA-N
XLogP13.83
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.11
LogP ≤ 513.83
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-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-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid (CID 102288925) is (E)-2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(/C=C(\C#N)C(=O)O)c5c4C4C=CC5CC4)c4c3OCCO4)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid?
The InChIKey is SZAJVMSBGPEXCR-XKMRCYARSA-N. The full InChI is InChI=1S/C50H52N2O6S2/c1-3-5-7-9-27-55-40-23-19-38(20-24-40)52(39-21-25-41(26-22-39)56-28-10-8-6-4-2)37-17-15-35(16-18-37)47-45-46(58-30-29-57-45)49(60-47)48-44-34-13-11-33(12-14-34)43(44)42(59-48)31-36(32-51)50(53)54/h11,13,15-26,31,33-34H,3-10,12,14,27-30H2,1-2H3,(H,53,54)/b36-31+.
What are the key properties of (E)-2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid has a molecular weight of 841.11 g/mol, XLogP of 13.83, 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-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid is sourced from PubChem (CID 102288925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).