O-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate

C12H12NO7PS — CID 167094653

IUPACO-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate
SMILESO=c1oc2ccccc2cc1COC(=S)NCOP(=O)(O)O
InChIInChI=1S/C12H12NO7PS/c14-11-9(5-8-3-1-2-4-10(8)20-11)6-18-12(22)13-7-19-21(15,16)17/h1-5H,6-7H2,(H,13,22)(H2,15,16,17)
InChIKeyAHQZTMDTWNWESM-UHFFFAOYSA-N
MW345.27 g/mol
LogP1.25
Rot. Bonds5

About O-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate

O-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate (PubChem CID 167094653) has the molecular formula C12H12NO7PS and a molecular weight of 345.27 g/mol. Its IUPAC name is O-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate.

Molecular Properties

Compound NameO-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate
PubChem CID167094653
Molecular FormulaC12H12NO7PS
Molecular Weight345.27 g/mol
Exact Mass345.01
IUPAC NameO-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate
SMILESO=c1oc2ccccc2cc1COC(=S)NCOP(=O)(O)O
InChIInChI=1S/C12H12NO7PS/c14-11-9(5-8-3-1-2-4-10(8)20-11)6-18-12(22)13-7-19-21(15,16)17/h1-5H,6-7H2,(H,13,22)(H2,15,16,17)
InChIKeyAHQZTMDTWNWESM-UHFFFAOYSA-N
XLogP1.25
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate
CID 139325470
O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate
CID 139325148
(2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate
CID 167094555
3-(hydroxymethyl)chromen-2-one
CID 22921481
[(2-oxochromene-3-carbonyl)amino]thiourea
CID 14494824
2-(2-oxochromen-3-yl)acetyl bromide
CID 166175025
3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
3-(2-bromoethyl)chromen-2-one;methanamine
CID 175061055
acetic acid;3-(hydroxymethyl)chromen-2-one
CID 174966490
[(2-oxochromen-3-yl)methylamino]methanesulfonic acid
CID 167094488
(7-amino-2-oxochromen-3-yl)methyl acetate
CID 167106111
3-diethoxyphosphorylchromen-2-one
CID 11323513

Frequently Asked Questions

What is the IUPAC name of O-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate?
The IUPAC name of O-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate (CID 167094653) is O-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate.
What is the SMILES notation for O-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate?
The canonical SMILES for O-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate is O=c1oc2ccccc2cc1COC(=S)NCOP(=O)(O)O.
What is the InChIKey of O-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate?
The InChIKey is AHQZTMDTWNWESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12NO7PS/c14-11-9(5-8-3-1-2-4-10(8)20-11)6-18-12(22)13-7-19-21(15,16)17/h1-5H,6-7H2,(H,13,22)(H2,15,16,17).
What are the key properties of O-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate?
O-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate has a molecular weight of 345.27 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate is sourced from PubChem (CID 167094653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).