[3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate

C34H31FN2O10S2 — CID 158117447

About [3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate

[3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate (PubChem CID 158117447) has the molecular formula C34H31FN2O10S2 and a molecular weight of 710.76 g/mol. Its IUPAC name is [3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: [3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate
• PubChem CID: 158117447
• Molecular Formula: C34H31FN2O10S2
• Molecular Weight: 710.76 g/mol
• Exact Mass: 710.14
• IUPAC Name: [3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate
• SMILES: CC1=C(CC(=O)OC(COC(=O)CCCO[N+](=O)[O-])C(=O)Oc2ccc(C(N)=S)cc2)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1
• InChI: InChI=1S/C34H31FN2O10S2/c1-20-27(16-21-5-12-25(13-6-21)49(2)43)26-14-9-23(35)17-29(26)28(20)18-32(39)47-30(19-44-31(38)4-3-15-45-37(41)42)34(40)46-24-10-7-22(8-11-24)33(36)48/h5-14,16-17,30H,3-4,15,18-19H2,1-2H3,(H2,36,48)
• InChIKey: PDWPITFVFHQQSH-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 174.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.76
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate?

The IUPAC name of [3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate (CID 158117447) is [3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate.

What is the SMILES notation for [3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate?

The canonical SMILES for [3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate is CC1=C(CC(=O)OC(COC(=O)CCCO[N+](=O)[O-])C(=O)Oc2ccc(C(N)=S)cc2)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1.

What is the InChIKey of [3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate?

The InChIKey is PDWPITFVFHQQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN2O10S2/c1-20-27(16-21-5-12-25(13-6-21)49(2)43)26-14-9-23(35)17-29(26)28(20)18-32(39)47-30(19-44-31(38)4-3-15-45-37(41)42)34(40)46-24-10-7-22(8-11-24)33(36)48/h5-14,16-17,30H,3-4,15,18-19H2,1-2H3,(H2,36,48).

What are the key properties of [3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate?

[3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate has a molecular weight of 710.76 g/mol, XLogP of 4.96, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate is sourced from PubChem (CID 158117447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).