methyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate

C25H27NO5S — CID 102064814

IUPACmethyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]([C@](C)(O)c2ccc(OC)cc2)[C@H](C(O)c2cc3ccccc3n2C)S1
InChIInChI=1S/C25H27NO5S/c1-25(29,16-9-11-17(30-3)12-10-16)18-14-21(24(28)31-4)32-23(18)22(27)20-13-15-7-5-6-8-19(15)26(20)2/h5-14,18,22-23,27,29H,1-4H3/t18-,22?,23-,25-/m1/s1
InChIKeyXAIXMOMQXAHWGS-GAWQULSTSA-N
MW453.56 g/mol
LogP3.92
Rot. Bonds6

About methyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate

methyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate (PubChem CID 102064814) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate
PubChem CID102064814
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Namemethyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]([C@](C)(O)c2ccc(OC)cc2)[C@H](C(O)c2cc3ccccc3n2C)S1
InChIInChI=1S/C25H27NO5S/c1-25(29,16-9-11-17(30-3)12-10-16)18-14-21(24(28)31-4)32-23(18)22(27)20-13-15-7-5-6-8-19(15)26(20)2/h5-14,18,22-23,27,29H,1-4H3/t18-,22?,23-,25-/m1/s1
InChIKeyXAIXMOMQXAHWGS-GAWQULSTSA-N
XLogP3.92
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate
CID 11047253
methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate
CID 11069672
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
(3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid
CID 96609351
phenyl 1-methylindole-2-carboxylate
CID 47299897
N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-methylindole-2-carboxamide
CID 29130862
2-amino-2-(1-methylindol-2-yl)acetic acid
CID 82658880
4-methoxy-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-phenylpropan-2-yl]benzamide
CID 67550313
(1S)-1-(4-methoxyphenyl)-1-phenylethanamine
CID 93047943
1-(2,4-dimethoxyanilino)-2-phenylpropan-2-ol
CID 62375323
methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate
CID 177460702

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate (CID 102064814) is methyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=C[C@@H]([C@](C)(O)c2ccc(OC)cc2)[C@H](C(O)c2cc3ccccc3n2C)S1.
What is the InChIKey of methyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is XAIXMOMQXAHWGS-GAWQULSTSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-25(29,16-9-11-17(30-3)12-10-16)18-14-21(24(28)31-4)32-23(18)22(27)20-13-15-7-5-6-8-19(15)26(20)2/h5-14,18,22-23,27,29H,1-4H3/t18-,22?,23-,25-/m1/s1.
What are the key properties of methyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate?
methyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-2-[hydroxy-(1-methylindol-2-yl)methyl]-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 102064814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).