N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide

C24H20Cl2N2O4S2 — CID 131983885

About N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide

N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 131983885) has the molecular formula C24H20Cl2N2O4S2 and a molecular weight of 535.47 g/mol. Its IUPAC name is N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide
• PubChem CID: 131983885
• Molecular Formula: C24H20Cl2N2O4S2
• Molecular Weight: 535.47 g/mol
• Exact Mass: 534.02
• IUPAC Name: N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide
• SMILES: O=C(Nc1cc(Cl)nc(Oc2ccc(Cl)cc2)c1)c1cc2cc(C3CCCS3(O)O)ccc2s1
• InChI: InChI=1S/C24H20Cl2N2O4S2/c25-16-4-6-18(7-5-16)32-23-13-17(12-22(26)28-23)27-24(29)20-11-15-10-14(3-8-19(15)33-20)21-2-1-9-34(21,30)31/h3-8,10-13,21,30-31H,1-2,9H2,(H,27,28,29)
• InChIKey: SGAIRJMVFWLDMJ-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 91.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide (CID 131983885) is N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide is O=C(Nc1cc(Cl)nc(Oc2ccc(Cl)cc2)c1)c1cc2cc(C3CCCS3(O)O)ccc2s1.

What is the InChIKey of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide?

The InChIKey is SGAIRJMVFWLDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O4S2/c25-16-4-6-18(7-5-16)32-23-13-17(12-22(26)28-23)27-24(29)20-11-15-10-14(3-8-19(15)33-20)21-2-1-9-34(21,30)31/h3-8,10-13,21,30-31H,1-2,9H2,(H,27,28,29).

What are the key properties of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide?

N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 535.47 g/mol, XLogP of 8.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 131983885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).