1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride

C28H24ClFN4O5S2 — CID 87541943

About 1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 87541943) has the molecular formula C28H24ClFN4O5S2 and a molecular weight of 615.11 g/mol. Its IUPAC name is 1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
• PubChem CID: 87541943
• Molecular Formula: C28H24ClFN4O5S2
• Molecular Weight: 615.11 g/mol
• Exact Mass: 614.09
• IUPAC Name: 1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4C(=O)O)sc23)c(F)c1
• InChI: InChI=1S/C28H23FN4O5S2.ClH/c29-18-14-17(31-28(39)32-24(34)13-16-5-2-1-3-6-16)8-9-21(18)38-22-10-11-30-19-15-23(40-25(19)22)26(35)33-12-4-7-20(33)27(36)37;/h1-3,5-6,8-11,14-15,20H,4,7,12-13H2,(H,36,37)(H2,31,32,34,39);1H
• InChIKey: WXRVMDPOFXESGC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.11
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?

The IUPAC name of 1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 87541943) is 1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4C(=O)O)sc23)c(F)c1.

What is the InChIKey of 1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?

The InChIKey is WXRVMDPOFXESGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O5S2.ClH/c29-18-14-17(31-28(39)32-24(34)13-16-5-2-1-3-6-16)8-9-21(18)38-22-10-11-30-19-15-23(40-25(19)22)26(35)33-12-4-7-20(33)27(36)37;/h1-3,5-6,8-11,14-15,20H,4,7,12-13H2,(H,36,37)(H2,31,32,34,39);1H.

What are the key properties of 1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?

1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 615.11 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 87541943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).