4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane

C23H25F3N2O5S3 — CID 67263878

About 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane

4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane (PubChem CID 67263878) has the molecular formula C23H25F3N2O5S3 and a molecular weight of 562.66 g/mol. Its IUPAC name is 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane.

Molecular Properties

• Compound Name: 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane
• PubChem CID: 67263878
• Molecular Formula: C23H25F3N2O5S3
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.09
• IUPAC Name: 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane
• SMILES: Cc1c(N(CC(Cc2ccc(OC(F)(F)F)cc2)N2CCS(=O)(=O)CC2)S(=O)O)sc2ccccc12
• InChI: InChI=1S/C23H25F3N2O5S3/c1-16-20-4-2-3-5-21(20)34-22(16)28(35(29)30)15-18(27-10-12-36(31,32)13-11-27)14-17-6-8-19(9-7-17)33-23(24,25)26/h2-9,18H,10-15H2,1H3,(H,29,30)
• InChIKey: FGDRIIUFVPRAHT-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane?

The IUPAC name of 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane (CID 67263878) is 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane.

What is the SMILES notation for 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane?

The canonical SMILES for 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane is Cc1c(N(CC(Cc2ccc(OC(F)(F)F)cc2)N2CCS(=O)(=O)CC2)S(=O)O)sc2ccccc12.

What is the InChIKey of 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane?

The InChIKey is FGDRIIUFVPRAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5S3/c1-16-20-4-2-3-5-21(20)34-22(16)28(35(29)30)15-18(27-10-12-36(31,32)13-11-27)14-17-6-8-19(9-7-17)33-23(24,25)26/h2-9,18H,10-15H2,1H3,(H,29,30).

What are the key properties of 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane?

4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane has a molecular weight of 562.66 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane is sourced from PubChem (CID 67263878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).