[3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite

C25H19F4N5O4S2 — CID 174495283

About [3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite

[3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite (PubChem CID 174495283) has the molecular formula C25H19F4N5O4S2 and a molecular weight of 593.58 g/mol. Its IUPAC name is [3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite.

Molecular Properties

• Compound Name: [3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite
• PubChem CID: 174495283
• Molecular Formula: C25H19F4N5O4S2
• Molecular Weight: 593.58 g/mol
• Exact Mass: 593.08
• IUPAC Name: [3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite
• SMILES: Nc1ncc(C#CCNCOS(=O)O)c2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
• InChI: InChI=1S/C25H19F4N5O4S2/c26-19-8-5-16(25(27,28)29)10-20(19)34-24(35)33-17-6-3-14(4-7-17)18-12-39-22-15(11-32-23(30)21(18)22)2-1-9-31-13-38-40(36)37/h3-8,10-12,31H,9,13H2,(H2,30,32)(H,36,37)(H2,33,34,35)
• InChIKey: OIJYZWSVGLRFIV-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 138.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite?

The IUPAC name of [3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite (CID 174495283) is [3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite.

What is the SMILES notation for [3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite?

The canonical SMILES for [3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite is Nc1ncc(C#CCNCOS(=O)O)c2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12.

What is the InChIKey of [3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite?

The InChIKey is OIJYZWSVGLRFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O4S2/c26-19-8-5-16(25(27,28)29)10-20(19)34-24(35)33-17-6-3-14(4-7-17)18-12-39-22-15(11-32-23(30)21(18)22)2-1-9-31-13-38-40(36)37/h3-8,10-12,31H,9,13H2,(H2,30,32)(H,36,37)(H2,33,34,35).

What are the key properties of [3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite?

[3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite has a molecular weight of 593.58 g/mol, XLogP of 5.40, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite is sourced from PubChem (CID 174495283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).