[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C21H26F2NO10PS — CID 169171139

IUPAC[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCNC(=O)c1cc2cc(C(F)(F)P(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)ccc2s1
InChIInChI=1S/C21H26F2NO10PS/c1-12(2)33-19(26)29-10-31-35(28,32-11-30-20(27)34-13(3)4)21(22,23)15-6-7-16-14(8-15)9-17(36-16)18(25)24-5/h6-9,12-13H,10-11H2,1-5H3,(H,24,25)
InChIKeyUYQUQHADXGKMSZ-UHFFFAOYSA-N
MW553.47 g/mol
LogP5.57
Rot. Bonds11

About [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 169171139) has the molecular formula C21H26F2NO10PS and a molecular weight of 553.47 g/mol. Its IUPAC name is [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID169171139
Molecular FormulaC21H26F2NO10PS
Molecular Weight553.47 g/mol
Exact Mass553.10
IUPAC Name[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCNC(=O)c1cc2cc(C(F)(F)P(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)ccc2s1
InChIInChI=1S/C21H26F2NO10PS/c1-12(2)33-19(26)29-10-31-35(28,32-11-30-20(27)34-13(3)4)21(22,23)15-6-7-16-14(8-15)9-17(36-16)18(25)24-5/h6-9,12-13H,10-11H2,1-5H3,(H,24,25)
InChIKeyUYQUQHADXGKMSZ-UHFFFAOYSA-N
XLogP5.57
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500553.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 169171139) is [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CNC(=O)c1cc2cc(C(F)(F)P(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)ccc2s1.
What is the InChIKey of [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is UYQUQHADXGKMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2NO10PS/c1-12(2)33-19(26)29-10-31-35(28,32-11-30-20(27)34-13(3)4)21(22,23)15-6-7-16-14(8-15)9-17(36-16)18(25)24-5/h6-9,12-13H,10-11H2,1-5H3,(H,24,25).
What are the key properties of [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 553.47 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 169171139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).