(4S)-4-[4-[[(1R)-4-[6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one

C33H35FN2O5S — CID 163540133

About (4S)-4-[4-[[(1R)-4-[6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one

(4S)-4-[4-[[(1R)-4-[6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one (PubChem CID 163540133) has the molecular formula C33H35FN2O5S and a molecular weight of 590.72 g/mol. Its IUPAC name is (4S)-4-[4-[[(1R)-4-[6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one.

Molecular Properties

• Compound Name: (4S)-4-[4-[[(1R)-4-[6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one
• PubChem CID: 163540133
• Molecular Formula: C33H35FN2O5S
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.23
• IUPAC Name: (4S)-4-[4-[[(1R)-4-[6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one
• SMILES: CC#C[C@@H](CC(C)=O)c1ccc(O[C@@H]2CCc3c(-c4ccc(OCCN5CCS(=O)(=O)CC5)nc4)ccc(F)c32)cc1
• InChI: InChI=1S/C33H35FN2O5S/c1-3-4-25(21-23(2)37)24-5-8-27(9-6-24)41-31-13-11-29-28(10-12-30(34)33(29)31)26-7-14-32(35-22-26)40-18-15-36-16-19-42(38,39)20-17-36/h5-10,12,14,22,25,31H,11,13,15-21H2,1-2H3/t25-,31+/m0/s1
• InChIKey: PWUNSQKTJTZRBQ-VVFBEHOQSA-N
• XLogP: 5.15
• TPSA: 85.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[[(1R)-4-[6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one?

The IUPAC name of (4S)-4-[4-[[(1R)-4-[6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one (CID 163540133) is (4S)-4-[4-[[(1R)-4-[6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one.

What is the SMILES notation for (4S)-4-[4-[[(1R)-4-[6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one?

The canonical SMILES for (4S)-4-[4-[[(1R)-4-[6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one is CC#C[C@@H](CC(C)=O)c1ccc(O[C@@H]2CCc3c(-c4ccc(OCCN5CCS(=O)(=O)CC5)nc4)ccc(F)c32)cc1.

What is the InChIKey of (4S)-4-[4-[[(1R)-4-[6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one?

The InChIKey is PWUNSQKTJTZRBQ-VVFBEHOQSA-N. The full InChI is InChI=1S/C33H35FN2O5S/c1-3-4-25(21-23(2)37)24-5-8-27(9-6-24)41-31-13-11-29-28(10-12-30(34)33(29)31)26-7-14-32(35-22-26)40-18-15-36-16-19-42(38,39)20-17-36/h5-10,12,14,22,25,31H,11,13,15-21H2,1-2H3/t25-,31+/m0/s1.

What are the key properties of (4S)-4-[4-[[(1R)-4-[6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one?

(4S)-4-[4-[[(1R)-4-[6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one has a molecular weight of 590.72 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-[[(1R)-4-[6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one is sourced from PubChem (CID 163540133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).