[3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate

C32H34N4O10S — CID 71596075

IUPAC[3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(NC(=S)NC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)n2)cc1
InChIInChI=1S/C32H34N4O10S/c1-17(37)42-16-26-27(43-18(2)38)28(44-19(3)39)29(45-20(4)40)30(46-26)35-32(47)36-31-33-24(21-9-7-6-8-10-21)15-25(34-31)22-11-13-23(41-5)14-12-22/h6-15,26-30H,16H2,1-5H3,(H2,33,34,35,36,47)
InChIKeyYTFALPIDODZBDW-UHFFFAOYSA-N
MW666.71 g/mol
LogP3.19
Rot. Bonds10

About [3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate (PubChem CID 71596075) has the molecular formula C32H34N4O10S and a molecular weight of 666.71 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
PubChem CID71596075
Molecular FormulaC32H34N4O10S
Molecular Weight666.71 g/mol
Exact Mass666.20
IUPAC Name[3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(NC(=S)NC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)n2)cc1
InChIInChI=1S/C32H34N4O10S/c1-17(37)42-16-26-27(43-18(2)38)28(44-19(3)39)29(45-20(4)40)30(46-26)35-32(47)36-31-33-24(21-9-7-6-8-10-21)15-25(34-31)22-11-13-23(41-5)14-12-22/h6-15,26-30H,16H2,1-5H3,(H2,33,34,35,36,47)
InChIKeyYTFALPIDODZBDW-UHFFFAOYSA-N
XLogP3.19
TPSA173.50 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.71
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(phenylcarbamothioylamino)oxolan-2-yl]methyl acetate
CID 101089615
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 124922572
[3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 5363691
[(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 91754128
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate
CID 101089617
ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]benzoate
CID 129449201
ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]benzoate
CID 129449202
[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate
CID 124919690
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 169408017
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate
CID 96582610
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(benzenecarbonothioylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102018068

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate (CID 71596075) is [3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate is COc1ccc(-c2cc(-c3ccccc3)nc(NC(=S)NC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)n2)cc1.
What is the InChIKey of [3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate?
The InChIKey is YTFALPIDODZBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O10S/c1-17(37)42-16-26-27(43-18(2)38)28(44-19(3)39)29(45-20(4)40)30(46-26)35-32(47)36-31-33-24(21-9-7-6-8-10-21)15-25(34-31)22-11-13-23(41-5)14-12-22/h6-15,26-30H,16H2,1-5H3,(H2,33,34,35,36,47).
What are the key properties of [3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate has a molecular weight of 666.71 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71596075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).