2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid

C49H51N3O4S2 — CID 123248538

IUPAC2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid
SMILESCCCCC(CCCC)c1cc(-c2ccc(C=Cc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)n2C)sc1-c1sc(C=C(C#N)C(=O)O)cc1C
InChIInChI=1S/C49H51N3O4S2/c1-7-9-11-35(12-10-8-2)44-31-46(58-48(44)47-33(3)29-43(57-47)30-36(32-50)49(53)54)45-28-23-37(51(45)4)16-13-34-14-17-38(18-15-34)52(39-19-24-41(55-5)25-20-39)40-21-26-42(56-6)27-22-40/h13-31,35H,7-12H2,1-6H3,(H,53,54)
InChIKeyZIAJJIWTVHBBDH-UHFFFAOYSA-N
MW810.10 g/mol
LogP13.90
Rot. Bonds18

About 2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid

2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid (PubChem CID 123248538) has the molecular formula C49H51N3O4S2 and a molecular weight of 810.10 g/mol. Its IUPAC name is 2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid
PubChem CID123248538
Molecular FormulaC49H51N3O4S2
Molecular Weight810.10 g/mol
Exact Mass809.33
IUPAC Name2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid
SMILESCCCCC(CCCC)c1cc(-c2ccc(C=Cc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)n2C)sc1-c1sc(C=C(C#N)C(=O)O)cc1C
InChIInChI=1S/C49H51N3O4S2/c1-7-9-11-35(12-10-8-2)44-31-46(58-48(44)47-33(3)29-43(57-47)30-36(32-50)49(53)54)45-28-23-37(51(45)4)16-13-34-14-17-38(18-15-34)52(39-19-24-41(55-5)25-20-39)40-21-26-42(56-6)27-22-40/h13-31,35H,7-12H2,1-6H3,(H,53,54)
InChIKeyZIAJJIWTVHBBDH-UHFFFAOYSA-N
XLogP13.90
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.10
LogP ≤ 513.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid
CID 123382793
(E)-2-cyano-3-[5-[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid
CID 102201183
3-(5-(2-{4-[Bis(4-methoxyphenyl)amino]phenyl}benzothiaz ol-6-yl)thiophen-2-yl)-2-cyanoacrylic acid
CID 129822773
3-(4-(2-{4-[Bis(4-methoxyphenyl)amino]phenyl}benzothiaz ol-6-yl)phenyl)-2-cyanoacrylic acid
CID 129822798
3-(6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrol-2-yl)-2-cyanoacrylic acid
CID 139594031
(E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 71697175
(E)-2-cyano-3-[5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 71697176
(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 71697262
(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 71697263
(E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 58232971
(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid
CID 58232979
(E)-3-[5-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 58232993

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid (CID 123248538) is 2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid is CCCCC(CCCC)c1cc(-c2ccc(C=Cc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)n2C)sc1-c1sc(C=C(C#N)C(=O)O)cc1C.
What is the InChIKey of 2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid?
The InChIKey is ZIAJJIWTVHBBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51N3O4S2/c1-7-9-11-35(12-10-8-2)44-31-46(58-48(44)47-33(3)29-43(57-47)30-36(32-50)49(53)54)45-28-23-37(51(45)4)16-13-34-14-17-38(18-15-34)52(39-19-24-41(55-5)25-20-39)40-21-26-42(56-6)27-22-40/h13-31,35H,7-12H2,1-6H3,(H,53,54).
What are the key properties of 2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid?
2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid has a molecular weight of 810.10 g/mol, XLogP of 13.90, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-[5-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1-methylpyrrol-2-yl]-3-nonan-5-ylthiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 123248538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).