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

C30H26N4O4S2Se2 — CID 171447869

IUPACmethyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cc([Se][Se]c2ccc(NC(=S)Nc3ccccc3)c(C(=O)OC)c2)ccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C30H26N4O4S2Se2/c1-37-27(35)23-17-21(13-15-25(23)33-29(39)31-19-9-5-3-6-10-19)41-42-22-14-16-26(24(18-22)28(36)38-2)34-30(40)32-20-11-7-4-8-12-20/h3-18H,1-2H3,(H2,31,33,39)(H2,32,34,40)
InChIKeyZGEIJNXHFVTZQC-UHFFFAOYSA-N
MW728.62 g/mol
LogP4.15
Rot. Bonds9

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

methyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate (PubChem CID 171447869) has the molecular formula C30H26N4O4S2Se2 and a molecular weight of 728.62 g/mol. Its IUPAC name is methyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate
PubChem CID171447869
Molecular FormulaC30H26N4O4S2Se2
Molecular Weight728.62 g/mol
Exact Mass729.97
IUPAC Namemethyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cc([Se][Se]c2ccc(NC(=S)Nc3ccccc3)c(C(=O)OC)c2)ccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C30H26N4O4S2Se2/c1-37-27(35)23-17-21(13-15-25(23)33-29(39)31-19-9-5-3-6-10-19)41-42-22-14-16-26(24(18-22)28(36)38-2)34-30(40)32-20-11-7-4-8-12-20/h3-18H,1-2H3,(H2,31,33,39)(H2,32,34,40)
InChIKeyZGEIJNXHFVTZQC-UHFFFAOYSA-N
XLogP4.15
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.62
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate with MolForge

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Related Compounds

methyl 5-[[3-methoxycarbonyl-4-[(4-nitrophenyl)carbamothioylamino]phenyl]diselanyl]-2-[(4-nitrophenyl)carbamothioylamino]benzoate
CID 170519198
methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate
CID 971999
N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide
CID 4942406
methyl 5-bromo-2-(phenylcarbamoylamino)benzoate
CID 939786
methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178462
1-(2,4-dihydroxyphenyl)-3-phenylthiourea
CID 87654252
1-(2-benzoylphenyl)-3-(3-methoxyphenyl)thiourea
CID 19648798
ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
CID 99954280
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea
CID 4848252
1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea
CID 4120115
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate?
The IUPAC name of methyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate (CID 171447869) is methyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate is COC(=O)c1cc([Se][Se]c2ccc(NC(=S)Nc3ccccc3)c(C(=O)OC)c2)ccc1NC(=S)Nc1ccccc1.
What is the InChIKey of methyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate?
The InChIKey is ZGEIJNXHFVTZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4S2Se2/c1-37-27(35)23-17-21(13-15-25(23)33-29(39)31-19-9-5-3-6-10-19)41-42-22-14-16-26(24(18-22)28(36)38-2)34-30(40)32-20-11-7-4-8-12-20/h3-18H,1-2H3,(H2,31,33,39)(H2,32,34,40).
What are the key properties of methyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate?
methyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate has a molecular weight of 728.62 g/mol, XLogP of 4.15, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate is sourced from PubChem (CID 171447869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).