About [[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate
[[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate (PubChem CID 87802556) has the molecular formula C20H15Cl2N3O5S2
and a molecular weight of 512.40 g/mol. Its IUPAC name is [[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate.
Molecular Properties
| Compound Name | [[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate |
|---|
| PubChem CID | 87802556 |
|---|
| Molecular Formula | C20H15Cl2N3O5S2 |
|---|
| Molecular Weight | 512.40 g/mol |
|---|
| Exact Mass | 510.98 |
|---|
| IUPAC Name | [[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate |
|---|
| SMILES | CC=NN(C(=O)c1ccc(C(=O)NOC(C)=O)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O |
|---|
| InChI | InChI=1S/C20H15Cl2N3O5S2/c1-3-23-25(20(29)16-7-6-15(32-16)19(28)24-30-10(2)26)14-9-31-18(17(14)27)11-4-5-12(21)13(22)8-11/h3-9,27H,1-2H3,(H,24,28) |
|---|
| InChIKey | SZLTVPAGRPIRDI-UHFFFAOYSA-N |
|---|
| XLogP | 5.35 |
|---|
| TPSA | 108.30 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 512.40 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze [[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate 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 [[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate?
The IUPAC name of [[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate (CID 87802556) is [[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate.
What is the SMILES notation for [[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate?
The canonical SMILES for [[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate is CC=NN(C(=O)c1ccc(C(=O)NOC(C)=O)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of [[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate?
The InChIKey is SZLTVPAGRPIRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O5S2/c1-3-23-25(20(29)16-7-6-15(32-16)19(28)24-30-10(2)26)14-9-31-18(17(14)27)11-4-5-12(21)13(22)8-11/h3-9,27H,1-2H3,(H,24,28).
What are the key properties of [[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate?
[[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate has a molecular weight of 512.40 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carbonyl]amino] acetate is sourced from PubChem (CID 87802556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).