About tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate
tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate (PubChem CID 102469529) has the molecular formula C24H22FN3O2S
and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate |
|---|
| PubChem CID | 102469529 |
|---|
| Molecular Formula | C24H22FN3O2S |
|---|
| Molecular Weight | 435.52 g/mol |
|---|
| Exact Mass | 435.14 |
|---|
| IUPAC Name | tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate |
|---|
| SMILES | CC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)[C@@H]1CSc2ccccc2C1=C(C#N)C#N |
|---|
| InChI | InChI=1S/C24H22FN3O2S/c1-24(2,3)30-23(29)28-22(15-8-10-17(25)11-9-15)19-14-31-20-7-5-4-6-18(20)21(19)16(12-26)13-27/h4-11,19,22H,14H2,1-3H3,(H,28,29)/t19-,22+/m1/s1 |
|---|
| InChIKey | IUYJELTVYGECMF-KNQAVFIVSA-N |
|---|
| XLogP | 5.61 |
|---|
| TPSA | 85.91 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 435.52 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate 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 tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate (CID 102469529) is tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)[C@@H]1CSc2ccccc2C1=C(C#N)C#N.
What is the InChIKey of tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate?
The InChIKey is IUYJELTVYGECMF-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-24(2,3)30-23(29)28-22(15-8-10-17(25)11-9-15)19-14-31-20-7-5-4-6-18(20)21(19)16(12-26)13-27/h4-11,19,22H,14H2,1-3H3,(H,28,29)/t19-,22+/m1/s1.
What are the key properties of tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate?
tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate has a molecular weight of 435.52 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 102469529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).