S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate

C28H43NO13S — CID 137448886

IUPACS-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate
SMILESO=C(SCc1cccc(OCCN(C[C@H](O)[C@@H](O)[C@H](O)C[C@H](O)CO)C[C@H](O)[C@@H](O)C[C@H](O)[C@H](O)CO)c1)c1ccco1
InChIInChI=1S/C28H43NO13S/c30-14-18(32)10-22(35)27(39)24(37)13-29(12-23(36)20(33)11-21(34)25(38)15-31)6-8-41-19-4-1-3-17(9-19)16-43-28(40)26-5-2-7-42-26/h1-5,7,9,18,20-25,27,30-39H,6,8,10-16H2/t18-,20-,21-,22+,23-,24-,25+,27-/m0/s1
InChIKeyXXWBAYDCZNUAFR-IPQQPSMXSA-N
MW633.71 g/mol
LogP-2.31
Rot. Bonds21

About S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate

S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate (PubChem CID 137448886) has the molecular formula C28H43NO13S and a molecular weight of 633.71 g/mol. Its IUPAC name is S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate.

Molecular Properties

Compound NameS-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate
PubChem CID137448886
Molecular FormulaC28H43NO13S
Molecular Weight633.71 g/mol
Exact Mass633.25
IUPAC NameS-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate
SMILESO=C(SCc1cccc(OCCN(C[C@H](O)[C@@H](O)[C@H](O)C[C@H](O)CO)C[C@H](O)[C@@H](O)C[C@H](O)[C@H](O)CO)c1)c1ccco1
InChIInChI=1S/C28H43NO13S/c30-14-18(32)10-22(35)27(39)24(37)13-29(12-23(36)20(33)11-21(34)25(38)15-31)6-8-41-19-4-1-3-17(9-19)16-43-28(40)26-5-2-7-42-26/h1-5,7,9,18,20-25,27,30-39H,6,8,10-16H2/t18-,20-,21-,22+,23-,24-,25+,27-/m0/s1
InChIKeyXXWBAYDCZNUAFR-IPQQPSMXSA-N
XLogP-2.31
TPSA244.98 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.71
LogP ≤ 5-2.31
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate 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

S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] ethanethioate
CID 137448931
3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid
CID 122440712
S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate
CID 122651911
S-[[3-[2-[[(1Z,3E,5R)-2,3,4,5,6-pentahydroxyhexa-1,3-dienyl]-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] propanethioate
CID 137448942
(2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol
CID 122651922
(2R,5S)-8-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[2-[3-(sulfanylmethyl)phenoxy]ethyl]amino]octa-3,6-diene-1,2,3,5,6-pentol
CID 137448935
(2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 122451727
N-[2-(3-fluorophenoxy)ethyl]-N-methylfuran-2-carboxamide
CID 61063132
(2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol
CID 126497842
2-[2-[3-(aminomethyl)phenoxy]ethyl-(2-amino-2-oxoethyl)amino]acetamide
CID 62922417
(2R,3R,4R,5R)-1-(furan-2-yl)-2,3,4,5,6-pentahydroxyhexan-1-one
CID 175779096
N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]furan-2-carboxamide
CID 42725509

Frequently Asked Questions

What is the IUPAC name of S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate?
The IUPAC name of S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate (CID 137448886) is S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate.
What is the SMILES notation for S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate?
The canonical SMILES for S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate is O=C(SCc1cccc(OCCN(C[C@H](O)[C@@H](O)[C@H](O)C[C@H](O)CO)C[C@H](O)[C@@H](O)C[C@H](O)[C@H](O)CO)c1)c1ccco1.
What is the InChIKey of S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate?
The InChIKey is XXWBAYDCZNUAFR-IPQQPSMXSA-N. The full InChI is InChI=1S/C28H43NO13S/c30-14-18(32)10-22(35)27(39)24(37)13-29(12-23(36)20(33)11-21(34)25(38)15-31)6-8-41-19-4-1-3-17(9-19)16-43-28(40)26-5-2-7-42-26/h1-5,7,9,18,20-25,27,30-39H,6,8,10-16H2/t18-,20-,21-,22+,23-,24-,25+,27-/m0/s1.
What are the key properties of S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate?
S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate has a molecular weight of 633.71 g/mol, XLogP of -2.31, 21 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-[2-[[(2S,3S,4R,6S)-2,3,4,6,7-pentahydroxyheptyl]-[(2S,3S,5S,6R)-2,3,5,6,7-pentahydroxyheptyl]amino]ethoxy]phenyl]methyl] furan-2-carbothioate is sourced from PubChem (CID 137448886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).