(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

C38H32N2O4S2 — CID 58233014

IUPAC(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1sc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2c1OCCO2
InChIInChI=1S/C38H32N2O4S2/c1-2-3-4-5-10-25-21-28(22-26(23-39)38(41)42)45-36(25)37-34-33(43-19-20-44-34)35(46-37)24-15-17-27(18-16-24)40-31-13-8-6-11-29(31)30-12-7-9-14-32(30)40/h6-9,11-18,21-22H,2-5,10,19-20H2,1H3,(H,41,42)/b26-22+
InChIKeyOGVSIDOXFNFXDK-XTCLZLMSSA-N
MW644.82 g/mol
LogP10.13
Rot. Bonds10

About (E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 58233014) has the molecular formula C38H32N2O4S2 and a molecular weight of 644.82 g/mol. Its IUPAC name is (E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID58233014
Molecular FormulaC38H32N2O4S2
Molecular Weight644.82 g/mol
Exact Mass644.18
IUPAC Name(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1sc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2c1OCCO2
InChIInChI=1S/C38H32N2O4S2/c1-2-3-4-5-10-25-21-28(22-26(23-39)38(41)42)45-36(25)37-34-33(43-19-20-44-34)35(46-37)24-15-17-27(18-16-24)40-31-13-8-6-11-29(31)30-12-7-9-14-32(30)40/h6-9,11-18,21-22H,2-5,10,19-20H2,1H3,(H,41,42)/b26-22+
InChIKeyOGVSIDOXFNFXDK-XTCLZLMSSA-N
XLogP10.13
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 58233014) is (E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1sc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2c1OCCO2.
What is the InChIKey of (E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is OGVSIDOXFNFXDK-XTCLZLMSSA-N. The full InChI is InChI=1S/C38H32N2O4S2/c1-2-3-4-5-10-25-21-28(22-26(23-39)38(41)42)45-36(25)37-34-33(43-19-20-44-34)35(46-37)24-15-17-27(18-16-24)40-31-13-8-6-11-29(31)30-12-7-9-14-32(30)40/h6-9,11-18,21-22H,2-5,10,19-20H2,1H3,(H,41,42)/b26-22+.
What are the key properties of (E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 644.82 g/mol, XLogP of 10.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 58233014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).