[(3-chlorophenyl)sulfonyl-[3-(3-methoxyphenyl)-6-methyl-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate

C26H22ClF3N2O5S2 — CID 88959621

About [(3-chlorophenyl)sulfonyl-[3-(3-methoxyphenyl)-6-methyl-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate

[(3-chlorophenyl)sulfonyl-[3-(3-methoxyphenyl)-6-methyl-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate (PubChem CID 88959621) has the molecular formula C26H22ClF3N2O5S2 and a molecular weight of 599.05 g/mol. Its IUPAC name is [(3-chlorophenyl)sulfonyl-[3-(3-methoxyphenyl)-6-methyl-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3-chlorophenyl)sulfonyl-[3-(3-methoxyphenyl)-6-methyl-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 88959621
• Molecular Formula: C26H22ClF3N2O5S2
• Molecular Weight: 599.05 g/mol
• Exact Mass: 598.06
• IUPAC Name: [(3-chlorophenyl)sulfonyl-[3-(3-methoxyphenyl)-6-methyl-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate
• SMILES: COc1cccc(-c2c(C(C)C)sc3nc(C)cc(N(OC(=O)C(F)(F)F)S(=O)(=O)c4cccc(Cl)c4)c23)c1
• InChI: InChI=1S/C26H22ClF3N2O5S2/c1-14(2)23-21(16-7-5-9-18(12-16)36-4)22-20(11-15(3)31-24(22)38-23)32(37-25(33)26(28,29)30)39(34,35)19-10-6-8-17(27)13-19/h5-14H,1-4H3
• InChIKey: OVBBQFGIEAIXHV-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 85.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.05
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3-chlorophenyl)sulfonyl-[3-(3-methoxyphenyl)-6-methyl-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [(3-chlorophenyl)sulfonyl-[3-(3-methoxyphenyl)-6-methyl-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate (CID 88959621) is [(3-chlorophenyl)sulfonyl-[3-(3-methoxyphenyl)-6-methyl-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(3-chlorophenyl)sulfonyl-[3-(3-methoxyphenyl)-6-methyl-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [(3-chlorophenyl)sulfonyl-[3-(3-methoxyphenyl)-6-methyl-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate is COc1cccc(-c2c(C(C)C)sc3nc(C)cc(N(OC(=O)C(F)(F)F)S(=O)(=O)c4cccc(Cl)c4)c23)c1.

What is the InChIKey of [(3-chlorophenyl)sulfonyl-[3-(3-methoxyphenyl)-6-methyl-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate?

The InChIKey is OVBBQFGIEAIXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O5S2/c1-14(2)23-21(16-7-5-9-18(12-16)36-4)22-20(11-15(3)31-24(22)38-23)32(37-25(33)26(28,29)30)39(34,35)19-10-6-8-17(27)13-19/h5-14H,1-4H3.

What are the key properties of [(3-chlorophenyl)sulfonyl-[3-(3-methoxyphenyl)-6-methyl-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate?

[(3-chlorophenyl)sulfonyl-[3-(3-methoxyphenyl)-6-methyl-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate has a molecular weight of 599.05 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3-chlorophenyl)sulfonyl-[3-(3-methoxyphenyl)-6-methyl-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 88959621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).