[4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate

C24H27F2NO6S — CID 123764010

IUPAC[4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate
SMILESCC(=O)NC(CO)CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C1(OC(C)(C)C)CO1
InChIInChI=1S/C24H27F2NO6S/c1-14(29)27-17(11-28)12-34-22(30)32-21-8-5-15(18-7-6-16(25)10-20(18)26)9-19(21)24(13-31-24)33-23(2,3)4/h5-10,17,28H,11-13H2,1-4H3,(H,27,29)
InChIKeyRWTCXBWTPSELHV-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.36
Rot. Bonds8

About [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate

[4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate (PubChem CID 123764010) has the molecular formula C24H27F2NO6S and a molecular weight of 495.54 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate.

Molecular Properties

Compound Name[4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate
PubChem CID123764010
Molecular FormulaC24H27F2NO6S
Molecular Weight495.54 g/mol
Exact Mass495.15
IUPAC Name[4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate
SMILESCC(=O)NC(CO)CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C1(OC(C)(C)C)CO1
InChIInChI=1S/C24H27F2NO6S/c1-14(29)27-17(11-28)12-34-22(30)32-21-8-5-15(18-7-6-16(25)10-20(18)26)9-19(21)24(13-31-24)33-23(2,3)4/h5-10,17,28H,11-13H2,1-4H3,(H,27,29)
InChIKeyRWTCXBWTPSELHV-UHFFFAOYSA-N
XLogP4.36
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 76518308
(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 57345142
methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 59487661
(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 88535693
benzyl 2-[(2R)-2-acetamido-3-oxobutyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate;tert-butyl 2-[(2S)-2-acetamido-3-oxobutyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate;tert-butyl 2-[(2R)-2-acetamido-3-oxobutyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate;tert-butyl 2-(2-acetamido-3-oxobutyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 159653489
benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 76518405
(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 57345036
(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 88535682
tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate
CID 123155824
methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 90932403
ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate
CID 59487563
[2-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] acetate
CID 59487836

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate?
The IUPAC name of [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate (CID 123764010) is [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate.
What is the SMILES notation for [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate?
The canonical SMILES for [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate is CC(=O)NC(CO)CSC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C1(OC(C)(C)C)CO1.
What is the InChIKey of [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate?
The InChIKey is RWTCXBWTPSELHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO6S/c1-14(29)27-17(11-28)12-34-22(30)32-21-8-5-15(18-7-6-16(25)10-20(18)26)9-19(21)24(13-31-24)33-23(2,3)4/h5-10,17,28H,11-13H2,1-4H3,(H,27,29).
What are the key properties of [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate?
[4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate has a molecular weight of 495.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]phenyl] (2-acetamido-3-hydroxypropyl)sulfanylformate is sourced from PubChem (CID 123764010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).