2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole

C30H16N2S2 — CID 140876335

IUPAC2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-c2cc3c(-c4ccccc4)c4sccc4c(-c4ccccc4)c3s2)c1
InChIInChI=1S/C30H16N2S2/c1-31-22-15-21(16-23(17-22)32-2)26-18-25-28(20-11-7-4-8-12-20)29-24(13-14-33-29)27(30(25)34-26)19-9-5-3-6-10-19/h3-18H
InChIKeyPWJHMRCEZQUINX-UHFFFAOYSA-N
MW468.61 g/mol
LogP10.22
Rot. Bonds3

About 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole

2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole (PubChem CID 140876335) has the molecular formula C30H16N2S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole
PubChem CID140876335
Molecular FormulaC30H16N2S2
Molecular Weight468.61 g/mol
Exact Mass468.08
IUPAC Name2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-c2cc3c(-c4ccccc4)c4sccc4c(-c4ccccc4)c3s2)c1
InChIInChI=1S/C30H16N2S2/c1-31-22-15-21(16-23(17-22)32-2)26-18-25-28(20-11-7-4-8-12-20)29-24(13-14-33-29)27(30(25)34-26)19-9-5-3-6-10-19/h3-18H
InChIKeyPWJHMRCEZQUINX-UHFFFAOYSA-N
XLogP10.22
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole?
The IUPAC name of 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole (CID 140876335) is 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole.
What is the SMILES notation for 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole?
The canonical SMILES for 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole is [C-]#[N+]c1cc([N+]#[C-])cc(-c2cc3c(-c4ccccc4)c4sccc4c(-c4ccccc4)c3s2)c1.
What is the InChIKey of 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole?
The InChIKey is PWJHMRCEZQUINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N2S2/c1-31-22-15-21(16-23(17-22)32-2)26-18-25-28(20-11-7-4-8-12-20)29-24(13-14-33-29)27(30(25)34-26)19-9-5-3-6-10-19/h3-18H.
What are the key properties of 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole?
2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole has a molecular weight of 468.61 g/mol, XLogP of 10.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole is sourced from PubChem (CID 140876335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).