[(3Z)-1-[2-(4-ethanethioylphenoxy)-2-oxoethyl]-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-5-yl] pentanoate

C33H31FO5S2 — CID 90323526

About [(3Z)-1-[2-(4-ethanethioylphenoxy)-2-oxoethyl]-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-5-yl] pentanoate

[(3Z)-1-[2-(4-ethanethioylphenoxy)-2-oxoethyl]-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-5-yl] pentanoate (PubChem CID 90323526) has the molecular formula C33H31FO5S2 and a molecular weight of 590.74 g/mol. Its IUPAC name is [(3Z)-1-[2-(4-ethanethioylphenoxy)-2-oxoethyl]-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-5-yl] pentanoate.

Molecular Properties

• Compound Name: [(3Z)-1-[2-(4-ethanethioylphenoxy)-2-oxoethyl]-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-5-yl] pentanoate
• PubChem CID: 90323526
• Molecular Formula: C33H31FO5S2
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.16
• IUPAC Name: [(3Z)-1-[2-(4-ethanethioylphenoxy)-2-oxoethyl]-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-5-yl] pentanoate
• SMILES: CCCCC(=O)Oc1cc2c(cc1F)C(CC(=O)Oc1ccc(C(C)=S)cc1)=C(C)/C2=C/c1ccc(S(C)=O)cc1
• InChI: InChI=1S/C33H31FO5S2/c1-5-6-7-32(35)39-31-18-29-26(16-22-8-14-25(15-9-22)41(4)37)20(2)27(28(29)17-30(31)34)19-33(36)38-24-12-10-23(11-13-24)21(3)40/h8-18H,5-7,19H2,1-4H3/b26-16-
• InChIKey: BQYNJAAOMYYBPF-QQXSKIMKSA-N
• XLogP: 7.72
• TPSA: 69.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.74
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3Z)-1-[2-(4-ethanethioylphenoxy)-2-oxoethyl]-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-5-yl] pentanoate?

The IUPAC name of [(3Z)-1-[2-(4-ethanethioylphenoxy)-2-oxoethyl]-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-5-yl] pentanoate (CID 90323526) is [(3Z)-1-[2-(4-ethanethioylphenoxy)-2-oxoethyl]-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-5-yl] pentanoate.

What is the SMILES notation for [(3Z)-1-[2-(4-ethanethioylphenoxy)-2-oxoethyl]-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-5-yl] pentanoate?

The canonical SMILES for [(3Z)-1-[2-(4-ethanethioylphenoxy)-2-oxoethyl]-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-5-yl] pentanoate is CCCCC(=O)Oc1cc2c(cc1F)C(CC(=O)Oc1ccc(C(C)=S)cc1)=C(C)/C2=C/c1ccc(S(C)=O)cc1.

What is the InChIKey of [(3Z)-1-[2-(4-ethanethioylphenoxy)-2-oxoethyl]-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-5-yl] pentanoate?

The InChIKey is BQYNJAAOMYYBPF-QQXSKIMKSA-N. The full InChI is InChI=1S/C33H31FO5S2/c1-5-6-7-32(35)39-31-18-29-26(16-22-8-14-25(15-9-22)41(4)37)20(2)27(28(29)17-30(31)34)19-33(36)38-24-12-10-23(11-13-24)21(3)40/h8-18H,5-7,19H2,1-4H3/b26-16-.

What are the key properties of [(3Z)-1-[2-(4-ethanethioylphenoxy)-2-oxoethyl]-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-5-yl] pentanoate?

[(3Z)-1-[2-(4-ethanethioylphenoxy)-2-oxoethyl]-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-5-yl] pentanoate has a molecular weight of 590.74 g/mol, XLogP of 7.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z)-1-[2-(4-ethanethioylphenoxy)-2-oxoethyl]-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-5-yl] pentanoate is sourced from PubChem (CID 90323526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).