[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate

C26H28N2O11S2 — CID 46930491

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate
SMILESCSC(=S)NC(=O)C(=O)c1cn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2ccccc12
InChIInChI=1S/C26H28N2O11S2/c1-12(29)35-11-19-21(36-13(2)30)22(37-14(3)31)23(38-15(4)32)25(39-19)28-10-17(16-8-6-7-9-18(16)28)20(33)24(34)27-26(40)41-5/h6-10,19,21-23,25H,11H2,1-5H3,(H,27,34,40)/t19-,21-,22+,23-,25-/m1/s1
InChIKeyZQUTVNICHDLLNQ-FGBFUVBKSA-N
MW608.65 g/mol
LogP1.84
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 46930491) has the molecular formula C26H28N2O11S2 and a molecular weight of 608.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate
PubChem CID46930491
Molecular FormulaC26H28N2O11S2
Molecular Weight608.65 g/mol
Exact Mass608.11
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate
SMILESCSC(=S)NC(=O)C(=O)c1cn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2ccccc12
InChIInChI=1S/C26H28N2O11S2/c1-12(29)35-11-19-21(36-13(2)30)22(37-14(3)31)23(38-15(4)32)25(39-19)28-10-17(16-8-6-7-9-18(16)28)20(33)24(34)27-26(40)41-5/h6-10,19,21-23,25H,11H2,1-5H3,(H,27,34,40)/t19-,21-,22+,23-,25-/m1/s1
InChIKeyZQUTVNICHDLLNQ-FGBFUVBKSA-N
XLogP1.84
TPSA165.53 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate
CID 77394145
[(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate
CID 71086492
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 90298193
[4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate
CID 123306702
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-chlorobenzoyl)indol-1-yl]oxan-2-yl]methyl acetate
CID 67198660
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-sulfanylidene-3H-benzimidazol-1-yl)oxan-2-yl]methyl acetate
CID 86633130
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2,5-dioxo-1-(phenylmethoxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate
CID 11147107
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate
CID 14606858
[(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141147468
[(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 67461442

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate (CID 46930491) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate is CSC(=S)NC(=O)C(=O)c1cn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2ccccc12.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is ZQUTVNICHDLLNQ-FGBFUVBKSA-N. The full InChI is InChI=1S/C26H28N2O11S2/c1-12(29)35-11-19-21(36-13(2)30)22(37-14(3)31)23(38-15(4)32)25(39-19)28-10-17(16-8-6-7-9-18(16)28)20(33)24(34)27-26(40)41-5/h6-10,19,21-23,25H,11H2,1-5H3,(H,27,34,40)/t19-,21-,22+,23-,25-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 608.65 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 46930491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).