methyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate

C30H24N6O8S2Se2 — CID 170519198

IUPACmethyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1cc([Se][Se]c2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)c(C(=O)OC)c2)ccc1NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H24N6O8S2Se2/c1-43-27(37)23-15-21(11-13-25(23)33-29(45)31-17-3-7-19(8-4-17)35(39)40)47-48-22-12-14-26(24(16-22)28(38)44-2)34-30(46)32-18-5-9-20(10-6-18)36(41)42/h3-16H,1-2H3,(H2,31,33,45)(H2,32,34,46)
InChIKeyVVGKESPQEZHHJX-UHFFFAOYSA-N
MW818.61 g/mol
LogP3.97
Rot. Bonds11

About methyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate

methyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate (PubChem CID 170519198) has the molecular formula C30H24N6O8S2Se2 and a molecular weight of 818.61 g/mol. Its IUPAC name is methyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate
PubChem CID170519198
Molecular FormulaC30H24N6O8S2Se2
Molecular Weight818.61 g/mol
Exact Mass819.94
IUPAC Namemethyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1cc([Se][Se]c2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)c(C(=O)OC)c2)ccc1NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H24N6O8S2Se2/c1-43-27(37)23-15-21(11-13-25(23)33-29(45)31-17-3-7-19(8-4-17)35(39)40)47-48-22-12-14-26(24(16-22)28(38)44-2)34-30(46)32-18-5-9-20(10-6-18)36(41)42/h3-16H,1-2H3,(H2,31,33,45)(H2,32,34,46)
InChIKeyVVGKESPQEZHHJX-UHFFFAOYSA-N
XLogP3.97
TPSA187.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500818.61
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate (CID 170519198) is methyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate is COC(=O)c1cc([Se][Se]c2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)c(C(=O)OC)c2)ccc1NC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate?
The InChIKey is VVGKESPQEZHHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O8S2Se2/c1-43-27(37)23-15-21(11-13-25(23)33-29(45)31-17-3-7-19(8-4-17)35(39)40)47-48-22-12-14-26(24(16-22)28(38)44-2)34-30(46)32-18-5-9-20(10-6-18)36(41)42/h3-16H,1-2H3,(H2,31,33,45)(H2,32,34,46).
What are the key properties of methyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate?
methyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate has a molecular weight of 818.61 g/mol, XLogP of 3.97, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 170519198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).