(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate

C38H30FN3O13S2 — CID 123971968

About (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate

(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate (PubChem CID 123971968) has the molecular formula C38H30FN3O13S2 and a molecular weight of 819.80 g/mol. Its IUPAC name is (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate.

Molecular Properties

• Compound Name: (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate
• PubChem CID: 123971968
• Molecular Formula: C38H30FN3O13S2
• Molecular Weight: 819.80 g/mol
• Exact Mass: 819.12
• IUPAC Name: (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate
• SMILES: CC1=C(CC(=O)Oc2ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc3ccc(C(N)=S)cc3)c2)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1
• InChI: InChI=1S/C38H30FN3O13S2/c1-21-30(15-22-3-11-28(12-4-22)57(2)50)29-13-7-24(39)16-32(29)31(21)19-36(44)52-26-10-14-34(54-35(43)18-27(55-42(48)49)20-51-41(46)47)33(17-26)38(45)53-25-8-5-23(6-9-25)37(40)56/h3-17,27H,18-20H2,1-2H3,(H2,40,56)
• InChIKey: BHJGHEGQYUOJBE-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 226.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.80
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate?

The IUPAC name of (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate (CID 123971968) is (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate.

What is the SMILES notation for (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate?

The canonical SMILES for (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate is CC1=C(CC(=O)Oc2ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc3ccc(C(N)=S)cc3)c2)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1.

What is the InChIKey of (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate?

The InChIKey is BHJGHEGQYUOJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30FN3O13S2/c1-21-30(15-22-3-11-28(12-4-22)57(2)50)29-13-7-24(39)16-32(29)31(21)19-36(44)52-26-10-14-34(54-35(43)18-27(55-42(48)49)20-51-41(46)47)33(17-26)38(45)53-25-8-5-23(6-9-25)37(40)56/h3-17,27H,18-20H2,1-2H3,(H2,40,56).

What are the key properties of (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate?

(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate has a molecular weight of 819.80 g/mol, XLogP of 5.82, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate is sourced from PubChem (CID 123971968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).