tetrakis([3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone);tris(N,N-dimethylformamide)

C93H69F12N15O15S4 — CID 163331285

About tetrakis([3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone);tris(N,N-dimethylformamide)

tetrakis([3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone);tris(N,N-dimethylformamide) (PubChem CID 163331285) has the molecular formula C93H69F12N15O15S4 and a molecular weight of 1992.91 g/mol. Its IUPAC name is tetrakis([3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone);tris(N,N-dimethylformamide).

Molecular Properties

• Compound Name: tetrakis([3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone);tris(N,N-dimethylformamide)
• PubChem CID: 163331285
• Molecular Formula: C93H69F12N15O15S4
• Molecular Weight: 1992.91 g/mol
• Exact Mass: 1991.38
• IUPAC Name: tetrakis([3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone);tris(N,N-dimethylformamide)
• SMILES: CN(C)C=O.CN(C)C=O.CN(C)C=O.Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12.Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12.Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12.Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12
• InChI: InChI=1S/4C21H12F3N3O3S.3C3H7NO/c4*22-21(23,24)12-8-13(10-3-5-26-6-4-10)27-20-16(12)17(25)19(31-20)18(28)11-1-2-14-15(7-11)30-9-29-14;3*1-4(2)3-5/h4*1-8H,9,25H2;3*3H,1-2H3
• InChIKey: RSHXHOGNGRWUKG-UHFFFAOYSA-N
• XLogP: 18.79
• TPSA: 410.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 15
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1992.91
LogP ≤ 5	18.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis([3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone);tris(N,N-dimethylformamide)?

The IUPAC name of tetrakis([3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone);tris(N,N-dimethylformamide) (CID 163331285) is tetrakis([3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone);tris(N,N-dimethylformamide).

What is the SMILES notation for tetrakis([3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone);tris(N,N-dimethylformamide)?

The canonical SMILES for tetrakis([3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone);tris(N,N-dimethylformamide) is CN(C)C=O.CN(C)C=O.CN(C)C=O.Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12.Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12.Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12.Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12.

What is the InChIKey of tetrakis([3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone);tris(N,N-dimethylformamide)?

The InChIKey is RSHXHOGNGRWUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C21H12F3N3O3S.3C3H7NO/c4*22-21(23,24)12-8-13(10-3-5-26-6-4-10)27-20-16(12)17(25)19(31-20)18(28)11-1-2-14-15(7-11)30-9-29-14;3*1-4(2)3-5/h4*1-8H,9,25H2;3*3H,1-2H3.

What are the key properties of tetrakis([3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone);tris(N,N-dimethylformamide)?

tetrakis([3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone);tris(N,N-dimethylformamide) has a molecular weight of 1992.91 g/mol, XLogP of 18.79, 15 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis([3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone);tris(N,N-dimethylformamide) is sourced from PubChem (CID 163331285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).