6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate

C43H37N3O3S2 — CID 59993775

IUPAC6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(-c2cc3cc(N(C)C)ccc3s2)cc1)C(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(C#N)cc3)s2)cc1
InChIInChI=1S/C43H37N3O3S2/c1-45-38(26-30-8-12-34(13-9-30)42-28-35-27-36(46(2)3)18-21-41(35)51-42)43(47)49-25-7-5-4-6-24-48-37-19-16-33(17-20-37)40-23-22-39(50-40)32-14-10-31(29-44)11-15-32/h8-23,26-28H,4-7,24-25H2,2-3H3/b38-26-
InChIKeyCXLAOFLGXIYRHD-HBAMXUDRSA-N
MW707.92 g/mol
LogP11.34
Rot. Bonds14

About 6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate

6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate (PubChem CID 59993775) has the molecular formula C43H37N3O3S2 and a molecular weight of 707.92 g/mol. Its IUPAC name is 6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate.

Molecular Properties

Compound Name6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate
PubChem CID59993775
Molecular FormulaC43H37N3O3S2
Molecular Weight707.92 g/mol
Exact Mass707.23
IUPAC Name6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(-c2cc3cc(N(C)C)ccc3s2)cc1)C(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(C#N)cc3)s2)cc1
InChIInChI=1S/C43H37N3O3S2/c1-45-38(26-30-8-12-34(13-9-30)42-28-35-27-36(46(2)3)18-21-41(35)51-42)43(47)49-25-7-5-4-6-24-48-37-19-16-33(17-20-37)40-23-22-39(50-40)32-14-10-31(29-44)11-15-32/h8-23,26-28H,4-7,24-25H2,2-3H3/b38-26-
InChIKeyCXLAOFLGXIYRHD-HBAMXUDRSA-N
XLogP11.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.92
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate
CID 72616815
(E)-3-[4-[4-[(Z)-2-carboxy-2-isocyanoethenyl]-N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 153315232
4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile
CID 58032636
6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate
CID 59207320
[4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 58444513
2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 76604049
6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 53381507
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate
CID 139967387
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 58444443

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate?
The IUPAC name of 6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate (CID 59993775) is 6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate.
What is the SMILES notation for 6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate?
The canonical SMILES for 6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate is [C-]#[N+]/C(=C\c1ccc(-c2cc3cc(N(C)C)ccc3s2)cc1)C(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(C#N)cc3)s2)cc1.
What is the InChIKey of 6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate?
The InChIKey is CXLAOFLGXIYRHD-HBAMXUDRSA-N. The full InChI is InChI=1S/C43H37N3O3S2/c1-45-38(26-30-8-12-34(13-9-30)42-28-35-27-36(46(2)3)18-21-41(35)51-42)43(47)49-25-7-5-4-6-24-48-37-19-16-33(17-20-37)40-23-22-39(50-40)32-14-10-31(29-44)11-15-32/h8-23,26-28H,4-7,24-25H2,2-3H3/b38-26-.
What are the key properties of 6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate?
6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate has a molecular weight of 707.92 g/mol, XLogP of 11.34, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate is sourced from PubChem (CID 59993775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).