(E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid

C36H40N6O2S2 — CID 102192582

IUPAC(E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid
SMILESCCCn1c(=S)n(CCC)c2cc(N(c3ccc(/C=C(\C#N)C(=O)O)cc3)c3ccc4c(c3)n(CCC)c(=S)n4CCC)ccc21
InChIInChI=1S/C36H40N6O2S2/c1-5-17-38-30-15-13-28(22-32(30)40(19-7-3)35(38)45)42(27-11-9-25(10-12-27)21-26(24-37)34(43)44)29-14-16-31-33(23-29)41(20-8-4)36(46)39(31)18-6-2/h9-16,21-23H,5-8,17-20H2,1-4H3,(H,43,44)/b26-21+
InChIKeyHEQMIMYEKHCBCD-YYADALCUSA-N
MW652.89 g/mol
LogP9.76
Rot. Bonds13

About (E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid

(E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 102192582) has the molecular formula C36H40N6O2S2 and a molecular weight of 652.89 g/mol. Its IUPAC name is (E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID102192582
Molecular FormulaC36H40N6O2S2
Molecular Weight652.89 g/mol
Exact Mass652.27
IUPAC Name(E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid
SMILESCCCn1c(=S)n(CCC)c2cc(N(c3ccc(/C=C(\C#N)C(=O)O)cc3)c3ccc4c(c3)n(CCC)c(=S)n4CCC)ccc21
InChIInChI=1S/C36H40N6O2S2/c1-5-17-38-30-15-13-28(22-32(30)40(19-7-3)35(38)45)42(27-11-9-25(10-12-27)21-26(24-37)34(43)44)29-14-16-31-33(23-29)41(20-8-4)36(46)39(31)18-6-2/h9-16,21-23H,5-8,17-20H2,1-4H3,(H,43,44)/b26-21+
InChIKeyHEQMIMYEKHCBCD-YYADALCUSA-N
XLogP9.76
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.89
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid with MolForge

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Related Compounds

(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123205549
(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
(E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid
CID 102312474
3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 72579962
(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 88944894
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid
CID 78145372
2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine
CID 173051232
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 59449275

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid (CID 102192582) is (E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid is CCCn1c(=S)n(CCC)c2cc(N(c3ccc(/C=C(\C#N)C(=O)O)cc3)c3ccc4c(c3)n(CCC)c(=S)n4CCC)ccc21.
What is the InChIKey of (E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is HEQMIMYEKHCBCD-YYADALCUSA-N. The full InChI is InChI=1S/C36H40N6O2S2/c1-5-17-38-30-15-13-28(22-32(30)40(19-7-3)35(38)45)42(27-11-9-25(10-12-27)21-26(24-37)34(43)44)29-14-16-31-33(23-29)41(20-8-4)36(46)39(31)18-6-2/h9-16,21-23H,5-8,17-20H2,1-4H3,(H,43,44)/b26-21+.
What are the key properties of (E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid?
(E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 652.89 g/mol, XLogP of 9.76, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 102192582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).