[[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate

C19H26NO7PS — CID 88609501

IUPAC[[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate
SMILESCN(CCO)Cc1cc(OP(=O)(OC=O)Oc2cccs2)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H26NO7PS/c1-19(2,3)16-11-15(10-14(18(16)23)12-20(4)7-8-21)26-28(24,25-13-22)27-17-6-5-9-29-17/h5-6,9-11,13,21,23H,7-8,12H2,1-4H3
InChIKeyNHMJLZXKUUPBMM-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.91
Rot. Bonds10

About [[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate

[[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate (PubChem CID 88609501) has the molecular formula C19H26NO7PS and a molecular weight of 443.46 g/mol. Its IUPAC name is [[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate.

Molecular Properties

Compound Name[[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate
PubChem CID88609501
Molecular FormulaC19H26NO7PS
Molecular Weight443.46 g/mol
Exact Mass443.12
IUPAC Name[[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate
SMILESCN(CCO)Cc1cc(OP(=O)(OC=O)Oc2cccs2)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H26NO7PS/c1-19(2,3)16-11-15(10-14(18(16)23)12-20(4)7-8-21)26-28(24,25-13-22)27-17-6-5-9-29-17/h5-6,9-11,13,21,23H,7-8,12H2,1-4H3
InChIKeyNHMJLZXKUUPBMM-UHFFFAOYSA-N
XLogP3.91
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone
CID 14751228
[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone
CID 14751310
(3,5-ditert-butyl-4-hydroxyphenyl) dimethyl phosphate
CID 5134279
[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone
CID 14751319
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol
CID 102048603
[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
CID 14751263
N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenoxyphenyl]thiophene-2-carboximidamide
CID 10156689
CID 172523914
CID 172523914
2-tert-butyl-6-[[ethyl(2-hydroxyethyl)amino]methyl]phenol
CID 21199770
2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol
CID 139805032
2,6-ditert-butyl-4-(2-hydroxyethoxy)phenol
CID 22769816
[4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid
CID 79489171

Frequently Asked Questions

What is the IUPAC name of [[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate?
The IUPAC name of [[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate (CID 88609501) is [[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate.
What is the SMILES notation for [[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate?
The canonical SMILES for [[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate is CN(CCO)Cc1cc(OP(=O)(OC=O)Oc2cccs2)cc(C(C)(C)C)c1O.
What is the InChIKey of [[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate?
The InChIKey is NHMJLZXKUUPBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26NO7PS/c1-19(2,3)16-11-15(10-14(18(16)23)12-20(4)7-8-21)26-28(24,25-13-22)27-17-6-5-9-29-17/h5-6,9-11,13,21,23H,7-8,12H2,1-4H3.
What are the key properties of [[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate?
[[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate has a molecular weight of 443.46 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate is sourced from PubChem (CID 88609501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).