(E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid

C44H43FN2O3S2 — CID 142740086

IUPAC(E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(-c2ccc3c(c2)Sc2cc(-c4ccc(-c5ccc(/C=C(\C#N)C(=O)O)c(F)c5)s4)ccc2N3CCCCCC)cc1
InChIInChI=1S/C44H43FN2O3S2/c1-3-5-7-9-23-47-38-19-15-31(30-13-17-36(18-14-30)50-24-10-8-6-4-2)27-42(38)52-43-28-34(16-20-39(43)47)41-22-21-40(51-41)33-12-11-32(37(45)26-33)25-35(29-46)44(48)49/h11-22,25-28H,3-10,23-24H2,1-2H3,(H,48,49)/b35-25+
InChIKeyINJSXQVPEHQLAC-KVQDIILNSA-N
MW730.97 g/mol
LogP13.02
Rot. Bonds16

About (E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid

(E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid (PubChem CID 142740086) has the molecular formula C44H43FN2O3S2 and a molecular weight of 730.97 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid
PubChem CID142740086
Molecular FormulaC44H43FN2O3S2
Molecular Weight730.97 g/mol
Exact Mass730.27
IUPAC Name(E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(-c2ccc3c(c2)Sc2cc(-c4ccc(-c5ccc(/C=C(\C#N)C(=O)O)c(F)c5)s4)ccc2N3CCCCCC)cc1
InChIInChI=1S/C44H43FN2O3S2/c1-3-5-7-9-23-47-38-19-15-31(30-13-17-36(18-14-30)50-24-10-8-6-4-2)27-42(38)52-43-28-34(16-20-39(43)47)41-22-21-40(51-41)33-12-11-32(37(45)26-33)25-35(29-46)44(48)49/h11-22,25-28H,3-10,23-24H2,1-2H3,(H,48,49)/b35-25+
InChIKeyINJSXQVPEHQLAC-KVQDIILNSA-N
XLogP13.02
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.97
LogP ≤ 513.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid
CID 102528085
(E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid
CID 132579391
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 90269061
(Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 177411491
(Z)-2-cyano-3-[7-(2,4-dibutoxyphenyl)-10-octylphenoxazin-3-yl]prop-2-enoic acid
CID 177410720
(Z)-3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-isocyanoprop-2-enoic acid
CID 123680775
(Z)-3-[5-[5-[5-[4-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-2-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-hexylimidazol-4-yl]thiophen-3-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 132838913
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
(Z)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145432954
2-cyano-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 123565024

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid (CID 142740086) is (E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid is CCCCCCOc1ccc(-c2ccc3c(c2)Sc2cc(-c4ccc(-c5ccc(/C=C(\C#N)C(=O)O)c(F)c5)s4)ccc2N3CCCCCC)cc1.
What is the InChIKey of (E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is INJSXQVPEHQLAC-KVQDIILNSA-N. The full InChI is InChI=1S/C44H43FN2O3S2/c1-3-5-7-9-23-47-38-19-15-31(30-13-17-36(18-14-30)50-24-10-8-6-4-2)27-42(38)52-43-28-34(16-20-39(43)47)41-22-21-40(51-41)33-12-11-32(37(45)26-33)25-35(29-46)44(48)49/h11-22,25-28H,3-10,23-24H2,1-2H3,(H,48,49)/b35-25+.
What are the key properties of (E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 730.97 g/mol, XLogP of 13.02, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 142740086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).