(2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C24H30N2O5S — CID 54622832

IUPAC(2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCNC[C@H]1Oc2cc(C#Cc3ccccc3OC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C
InChIInChI=1S/C24H30N2O5S/c1-17-15-26(18(2)16-27)32(28,29)24-12-10-19(13-22(24)31-23(17)14-25-3)9-11-20-7-5-6-8-21(20)30-4/h5-8,10,12-13,17-18,23,25,27H,14-16H2,1-4H3/t17-,18-,23+/m0/s1
InChIKeyCQXJFIKLXNHZDZ-IUKKYPGJSA-N
MW458.58 g/mol
LogP2.08
Rot. Bonds5

About (2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54622832) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is (2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54622832
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name(2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCNC[C@H]1Oc2cc(C#Cc3ccccc3OC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C
InChIInChI=1S/C24H30N2O5S/c1-17-15-26(18(2)16-27)32(28,29)24-12-10-19(13-22(24)31-23(17)14-25-3)9-11-20-7-5-6-8-21(20)30-4/h5-8,10,12-13,17-18,23,25,27H,14-16H2,1-4H3/t17-,18-,23+/m0/s1
InChIKeyCQXJFIKLXNHZDZ-IUKKYPGJSA-N
XLogP2.08
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol with MolForge

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Related Compounds

(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620435
(2R)-2-[(4S,5S)-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620677
(2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620156
(2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54629767
(2R)-4-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54621135
(2R)-4-[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54621133
(2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54627675
(2R)-2-[(4R,5S)-5-[(dimethylamino)methyl]-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623823
(2S)-2-[(4R,5R)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621050
(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620765
(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621049
(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620768

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54622832) is (2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is CNC[C@H]1Oc2cc(C#Cc3ccccc3OC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C.
What is the InChIKey of (2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is CQXJFIKLXNHZDZ-IUKKYPGJSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-17-15-26(18(2)16-27)32(28,29)24-12-10-19(13-22(24)31-23(17)14-25-3)9-11-20-7-5-6-8-21(20)30-4/h5-8,10,12-13,17-18,23,25,27H,14-16H2,1-4H3/t17-,18-,23+/m0/s1.
What are the key properties of (2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 458.58 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54622832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).