3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid

C22H19Cl2N3O5S2 — CID 76597778

About 3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid

3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid (PubChem CID 76597778) has the molecular formula C22H19Cl2N3O5S2 and a molecular weight of 540.45 g/mol. Its IUPAC name is 3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid
• PubChem CID: 76597778
• Molecular Formula: C22H19Cl2N3O5S2
• Molecular Weight: 540.45 g/mol
• Exact Mass: 539.01
• IUPAC Name: 3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid
• SMILES: CC(=NNC(=O)c1ccc(C(=O)N(C)CCC(=O)O)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
• InChI: InChI=1S/C22H19Cl2N3O5S2/c1-11(13-10-33-20(19(13)30)12-3-4-14(23)15(24)9-12)25-26-21(31)16-5-6-17(34-16)22(32)27(2)8-7-18(28)29/h3-6,9-10,30H,7-8H2,1-2H3,(H,26,31)(H,28,29)
• InChIKey: LYNAAWNQEZGGME-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 119.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid?

The IUPAC name of 3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid (CID 76597778) is 3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid.

What is the SMILES notation for 3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid?

The canonical SMILES for 3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid is CC(=NNC(=O)c1ccc(C(=O)N(C)CCC(=O)O)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.

What is the InChIKey of 3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid?

The InChIKey is LYNAAWNQEZGGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O5S2/c1-11(13-10-33-20(19(13)30)12-3-4-14(23)15(24)9-12)25-26-21(31)16-5-6-17(34-16)22(32)27(2)8-7-18(28)29/h3-6,9-10,30H,7-8H2,1-2H3,(H,26,31)(H,28,29).

What are the key properties of 3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid?

3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid has a molecular weight of 540.45 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 76597778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).