(E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]-2-benzothiophen-1-yl]prop-2-enoic acid

C50H48N2O4S2 — CID 102288924

IUPAC(E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-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)c4ccccc34)cc2)cc1
InChIInChI=1S/C50H48N2O4S2/c1-3-5-7-13-31-55-40-27-23-38(24-28-40)52(39-25-29-41(30-26-39)56-32-14-8-6-4-2)37-21-19-35(20-22-37)47-44-17-11-12-18-45(44)49(58-47)48-43-16-10-9-15-42(43)46(57-48)33-36(34-51)50(53)54/h9-12,15-30,33H,3-8,13-14,31-32H2,1-2H3,(H,53,54)/b36-33+
InChIKeyQUVLYDMJMPDQHA-PKUSAGTQSA-N
MW805.08 g/mol
LogP14.83
Rot. Bonds19

About (E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]-2-benzothiophen-1-yl]prop-2-enoic acid

(E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]-2-benzothiophen-1-yl]prop-2-enoic acid (PubChem CID 102288924) has the molecular formula C50H48N2O4S2 and a molecular weight of 805.08 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]-2-benzothiophen-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]-2-benzothiophen-1-yl]prop-2-enoic acid
PubChem CID102288924
Molecular FormulaC50H48N2O4S2
Molecular Weight805.08 g/mol
Exact Mass804.31
IUPAC Name(E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-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)c4ccccc34)cc2)cc1
InChIInChI=1S/C50H48N2O4S2/c1-3-5-7-13-31-55-40-27-23-38(24-28-40)52(39-25-29-41(30-26-39)56-32-14-8-6-4-2)37-21-19-35(20-22-37)47-44-17-11-12-18-45(44)49(58-47)48-43-16-10-9-15-42(43)46(57-48)33-36(34-51)50(53)54/h9-12,15-30,33H,3-8,13-14,31-32H2,1-2H3,(H,53,54)/b36-33+
InChIKeyQUVLYDMJMPDQHA-PKUSAGTQSA-N
XLogP14.83
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.08
LogP ≤ 514.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]-2-benzothiophen-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]-2-benzothiophen-1-yl]prop-2-enoic acid (CID 102288924) is (E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]-2-benzothiophen-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]-2-benzothiophen-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-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)c4ccccc34)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]-2-benzothiophen-1-yl]prop-2-enoic acid?
The InChIKey is QUVLYDMJMPDQHA-PKUSAGTQSA-N. The full InChI is InChI=1S/C50H48N2O4S2/c1-3-5-7-13-31-55-40-27-23-38(24-28-40)52(39-25-29-41(30-26-39)56-32-14-8-6-4-2)37-21-19-35(20-22-37)47-44-17-11-12-18-45(44)49(58-47)48-43-16-10-9-15-42(43)46(57-48)33-36(34-51)50(53)54/h9-12,15-30,33H,3-8,13-14,31-32H2,1-2H3,(H,53,54)/b36-33+.
What are the key properties of (E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]-2-benzothiophen-1-yl]prop-2-enoic acid?
(E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]-2-benzothiophen-1-yl]prop-2-enoic acid has a molecular weight of 805.08 g/mol, XLogP of 14.83, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]-2-benzothiophen-1-yl]prop-2-enoic acid is sourced from PubChem (CID 102288924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).