N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide

C25H20Cl2N2O5S2 — CID 131984111

About N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide

N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide (PubChem CID 131984111) has the molecular formula C25H20Cl2N2O5S2 and a molecular weight of 563.48 g/mol. Its IUPAC name is N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide
• PubChem CID: 131984111
• Molecular Formula: C25H20Cl2N2O5S2
• Molecular Weight: 563.48 g/mol
• Exact Mass: 562.02
• IUPAC Name: N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide
• SMILES: CS(=O)(=O)C1CCCOc2cc3sc(C(=O)Nc4cc(Cl)nc(Oc5ccc(Cl)cc5)c4)cc3cc21
• InChI: InChI=1S/C25H20Cl2N2O5S2/c1-36(31,32)22-3-2-8-33-19-13-20-14(9-18(19)22)10-21(35-20)25(30)28-16-11-23(27)29-24(12-16)34-17-6-4-15(26)5-7-17/h4-7,9-13,22H,2-3,8H2,1H3,(H,28,29,30)
• InChIKey: IEWZMOIZEQHZIK-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide?

The IUPAC name of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide (CID 131984111) is N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide.

What is the SMILES notation for N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide?

The canonical SMILES for N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide is CS(=O)(=O)C1CCCOc2cc3sc(C(=O)Nc4cc(Cl)nc(Oc5ccc(Cl)cc5)c4)cc3cc21.

What is the InChIKey of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide?

The InChIKey is IEWZMOIZEQHZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O5S2/c1-36(31,32)22-3-2-8-33-19-13-20-14(9-18(19)22)10-21(35-20)25(30)28-16-11-23(27)29-24(12-16)34-17-6-4-15(26)5-7-17/h4-7,9-13,22H,2-3,8H2,1H3,(H,28,29,30).

What are the key properties of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide?

N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide has a molecular weight of 563.48 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide is sourced from PubChem (CID 131984111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).