benzenesulfonic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate

C26H26FNO6S2 — CID 24757771

About benzenesulfonic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate

benzenesulfonic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate (PubChem CID 24757771) has the molecular formula C26H26FNO6S2 and a molecular weight of 531.63 g/mol. Its IUPAC name is benzenesulfonic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate.

Molecular Properties

• Compound Name: benzenesulfonic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
• PubChem CID: 24757771
• Molecular Formula: C26H26FNO6S2
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.12
• IUPAC Name: benzenesulfonic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
• SMILES: CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C20H20FNO3S.C6H6O3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21;7-10(8,9)6-4-2-1-3-5-6/h2-5,10,13,19H,6-9,11H2,1H3;1-5H,(H,7,8,9)
• InChIKey: UFXQKLQPHZRPDV-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?

The IUPAC name of benzenesulfonic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate (CID 24757771) is benzenesulfonic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate.

What is the SMILES notation for benzenesulfonic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?

The canonical SMILES for benzenesulfonic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate is CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.O=S(=O)(O)c1ccccc1.

What is the InChIKey of benzenesulfonic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?

The InChIKey is UFXQKLQPHZRPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S.C6H6O3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21;7-10(8,9)6-4-2-1-3-5-6/h2-5,10,13,19H,6-9,11H2,1H3;1-5H,(H,7,8,9).

What are the key properties of benzenesulfonic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?

benzenesulfonic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate has a molecular weight of 531.63 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate is sourced from PubChem (CID 24757771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).