4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine

C27H20Cl2N6O2S — CID 58094780

About 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine

4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine (PubChem CID 58094780) has the molecular formula C27H20Cl2N6O2S and a molecular weight of 563.47 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
• PubChem CID: 58094780
• Molecular Formula: C27H20Cl2N6O2S
• Molecular Weight: 563.47 g/mol
• Exact Mass: 562.07
• IUPAC Name: 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
• SMILES: [C-]#[N+]c1c(-c2ccnc(NCc3ccc(OC)cc3OC)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H20Cl2N6O2S/c1-30-24-23(19-7-5-17(28)11-20(19)29)26(27-33-14-34-35-27)38-25(24)15-8-9-31-22(10-15)32-13-16-4-6-18(36-2)12-21(16)37-3/h4-12,14H,13H2,2-3H3,(H,31,32)(H,33,34,35)
• InChIKey: UAJUVXRPIMJOCK-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 89.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.47
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine?

The IUPAC name of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine (CID 58094780) is 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine.

What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine?

The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine is [C-]#[N+]c1c(-c2ccnc(NCc3ccc(OC)cc3OC)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.

What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine?

The InChIKey is UAJUVXRPIMJOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N6O2S/c1-30-24-23(19-7-5-17(28)11-20(19)29)26(27-33-14-34-35-27)38-25(24)15-8-9-31-22(10-15)32-13-16-4-6-18(36-2)12-21(16)37-3/h4-12,14H,13H2,2-3H3,(H,31,32)(H,33,34,35).

What are the key properties of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine?

4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine has a molecular weight of 563.47 g/mol, XLogP of 7.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 58094780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).