4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide

C24H24ClNO6S — CID 66607236

IUPAC4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3Cl)s2)cc1
InChIInChI=1S/C24H24ClNO6S/c25-17-7-5-14(23-22(30)21(29)20(28)18(11-27)32-23)9-15(17)10-16-6-8-19(33-16)12-1-3-13(4-2-12)24(26)31/h1-9,18,20-23,27-30H,10-11H2,(H2,26,31)/t18-,20-,21+,22?,23+/m1/s1
InChIKeyHUGKINSVUIDASX-RCQZAVTASA-N
MW489.98 g/mol
LogP2.27
Rot. Bonds6

About 4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide

4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide (PubChem CID 66607236) has the molecular formula C24H24ClNO6S and a molecular weight of 489.98 g/mol. Its IUPAC name is 4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound Name4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide
PubChem CID66607236
Molecular FormulaC24H24ClNO6S
Molecular Weight489.98 g/mol
Exact Mass489.10
IUPAC Name4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3Cl)s2)cc1
InChIInChI=1S/C24H24ClNO6S/c25-17-7-5-14(23-22(30)21(29)20(28)18(11-27)32-23)9-15(17)10-16-6-8-19(33-16)12-1-3-13(4-2-12)24(26)31/h1-9,18,20-23,27-30H,10-11H2,(H2,26,31)/t18-,20-,21+,22?,23+/m1/s1
InChIKeyHUGKINSVUIDASX-RCQZAVTASA-N
XLogP2.27
TPSA133.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide with MolForge

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Related Compounds

(3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66620067
2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 130316119
(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378
(2S,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66576978
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 77158882
dipotassium;5-[5-[[2-chloro-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine;(3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;iodomethane;iodide
CID 159123266
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyrazol-1-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71770820
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzamide
CID 46875500
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
3-[5-[[2-fluoro-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzonitrile
CID 67086059

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide?
The IUPAC name of 4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide (CID 66607236) is 4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for 4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide?
The canonical SMILES for 4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide is NC(=O)c1ccc(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3Cl)s2)cc1.
What is the InChIKey of 4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide?
The InChIKey is HUGKINSVUIDASX-RCQZAVTASA-N. The full InChI is InChI=1S/C24H24ClNO6S/c25-17-7-5-14(23-22(30)21(29)20(28)18(11-27)32-23)9-15(17)10-16-6-8-19(33-16)12-1-3-13(4-2-12)24(26)31/h1-9,18,20-23,27-30H,10-11H2,(H2,26,31)/t18-,20-,21+,22?,23+/m1/s1.
What are the key properties of 4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide?
4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide has a molecular weight of 489.98 g/mol, XLogP of 2.27, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 66607236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).