(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid

C28H20N2O4S — CID 123911467

IUPAC(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1sc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2c1OCCO2)C(=O)O
InChIInChI=1S/C28H20N2O4S/c1-29-23(28(31)32)18-24-25-26(34-17-16-33-25)27(35-24)19-12-14-22(15-13-19)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,18H,16-17H2,(H,31,32)/b23-18-
InChIKeyLMGASLJZYCJKIL-NKFKGCMQSA-N
MW480.55 g/mol
LogP7.00
Rot. Bonds6

About (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid

(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid (PubChem CID 123911467) has the molecular formula C28H20N2O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid
PubChem CID123911467
Molecular FormulaC28H20N2O4S
Molecular Weight480.55 g/mol
Exact Mass480.11
IUPAC Name(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1sc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2c1OCCO2)C(=O)O
InChIInChI=1S/C28H20N2O4S/c1-29-23(28(31)32)18-24-25-26(34-17-16-33-25)27(35-24)19-12-14-22(15-13-19)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,18H,16-17H2,(H,31,32)/b23-18-
InChIKeyLMGASLJZYCJKIL-NKFKGCMQSA-N
XLogP7.00
TPSA63.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde
CID 102200809
(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 59685468
(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid
CID 59561541
(E)-2-cyano-3-[5-[7-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 102592658
4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline
CID 118066965
3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid
CID 123163061
(Z)-3-[7,7-dimethyl-10-[4-(N-(4-methylphenyl)anilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid
CID 159600266
2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid
CID 123193452
N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 138657528
(Z)-2-isocyano-3-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenyl]prop-2-enoic acid
CID 58660323
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
(2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid
CID 58675785

Frequently Asked Questions

What is the IUPAC name of (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid (CID 123911467) is (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid is [C-]#[N+]/C(=C\c1sc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2c1OCCO2)C(=O)O.
What is the InChIKey of (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid?
The InChIKey is LMGASLJZYCJKIL-NKFKGCMQSA-N. The full InChI is InChI=1S/C28H20N2O4S/c1-29-23(28(31)32)18-24-25-26(34-17-16-33-25)27(35-24)19-12-14-22(15-13-19)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,18H,16-17H2,(H,31,32)/b23-18-.
What are the key properties of (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid?
(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid has a molecular weight of 480.55 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid is sourced from PubChem (CID 123911467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).