(2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate

C19H20N3O11PS — CID 167094555

IUPAC(2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate
SMILESO=C(NCc1ccc2oc(=O)c(COC(=S)NCCOP(=O)(O)O)cc2c1)ON1C(=O)CCC1=O
InChIInChI=1S/C19H20N3O11PS/c23-15-3-4-16(24)22(15)33-18(26)21-9-11-1-2-14-12(7-11)8-13(17(25)32-14)10-30-19(35)20-5-6-31-34(27,28)29/h1-2,7-8H,3-6,9-10H2,(H,20,35)(H,21,26)(H2,27,28,29)
InChIKeyQTHJEVITKLEVMU-UHFFFAOYSA-N
MW529.42 g/mol
LogP0.58
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate

(2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate (PubChem CID 167094555) has the molecular formula C19H20N3O11PS and a molecular weight of 529.42 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate
PubChem CID167094555
Molecular FormulaC19H20N3O11PS
Molecular Weight529.42 g/mol
Exact Mass529.06
IUPAC Name(2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate
SMILESO=C(NCc1ccc2oc(=O)c(COC(=S)NCCOP(=O)(O)O)cc2c1)ON1C(=O)CCC1=O
InChIInChI=1S/C19H20N3O11PS/c23-15-3-4-16(24)22(15)33-18(26)21-9-11-1-2-14-12(7-11)8-13(17(25)32-14)10-30-19(35)20-5-6-31-34(27,28)29/h1-2,7-8H,3-6,9-10H2,(H,20,35)(H,21,26)(H2,27,28,29)
InChIKeyQTHJEVITKLEVMU-UHFFFAOYSA-N
XLogP0.58
TPSA193.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate (CID 167094555) is (2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate is O=C(NCc1ccc2oc(=O)c(COC(=S)NCCOP(=O)(O)O)cc2c1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate?
The InChIKey is QTHJEVITKLEVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N3O11PS/c23-15-3-4-16(24)22(15)33-18(26)21-9-11-1-2-14-12(7-11)8-13(17(25)32-14)10-30-19(35)20-5-6-31-34(27,28)29/h1-2,7-8H,3-6,9-10H2,(H,20,35)(H,21,26)(H2,27,28,29).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate?
(2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate has a molecular weight of 529.42 g/mol, XLogP of 0.58, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate is sourced from PubChem (CID 167094555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).