(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

C32H22N2O4S2 — CID 102592658

IUPAC(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
SMILESN#C/C(=C\c1ccc(-c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c2OCCO3)s1)C(=O)O
InChIInChI=1S/C32H22N2O4S2/c33-20-22(32(35)36)19-26-15-16-27(39-26)31-29-28(37-17-18-38-29)30(40-31)21-11-13-25(14-12-21)34(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-16,19H,17-18H2,(H,35,36)/b22-19+
InChIKeyAPNCZPUAEUEXGS-ZBJSNUHESA-N
MW562.67 g/mol
LogP8.38
Rot. Bonds7

About (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

(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 (PubChem CID 102592658) has the molecular formula C32H22N2O4S2 and a molecular weight of 562.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102592658
Molecular FormulaC32H22N2O4S2
Molecular Weight562.67 g/mol
Exact Mass562.10
IUPAC Name(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
SMILESN#C/C(=C\c1ccc(-c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c2OCCO3)s1)C(=O)O
InChIInChI=1S/C32H22N2O4S2/c33-20-22(32(35)36)19-26-15-16-27(39-26)31-29-28(37-17-18-38-29)30(40-31)21-11-13-25(14-12-21)34(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-16,19H,17-18H2,(H,35,36)/b22-19+
InChIKeyAPNCZPUAEUEXGS-ZBJSNUHESA-N
XLogP8.38
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C/C(=C\c1ccc(-c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c2OCCO3)s1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is APNCZPUAEUEXGS-ZBJSNUHESA-N. The full InChI is InChI=1S/C32H22N2O4S2/c33-20-22(32(35)36)19-26-15-16-27(39-26)31-29-28(37-17-18-38-29)30(40-31)21-11-13-25(14-12-21)34(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-16,19H,17-18H2,(H,35,36)/b22-19+.
What are the key properties of (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?
(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 has a molecular weight of 562.67 g/mol, XLogP of 8.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102592658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).