methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate

C22H22Cl2O4S — CID 10950483

IUPACmethyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C[C@H](C(C)(O)c2ccc(Cl)cc2)[C@@H](C(C)(O)c2ccc(Cl)cc2)S1
InChIInChI=1S/C22H22Cl2O4S/c1-21(26,13-4-8-15(23)9-5-13)17-12-18(20(25)28-3)29-19(17)22(2,27)14-6-10-16(24)11-7-14/h4-12,17,19,26-27H,1-3H3/t17-,19-,21?,22?/m0/s1
InChIKeyCQLAPXOZYSTOCH-MCNZBGGYSA-N
MW453.39 g/mol
LogP4.90
Rot. Bonds5

About methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate

methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate (PubChem CID 10950483) has the molecular formula C22H22Cl2O4S and a molecular weight of 453.39 g/mol. Its IUPAC name is methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate
PubChem CID10950483
Molecular FormulaC22H22Cl2O4S
Molecular Weight453.39 g/mol
Exact Mass452.06
IUPAC Namemethyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C[C@H](C(C)(O)c2ccc(Cl)cc2)[C@@H](C(C)(O)c2ccc(Cl)cc2)S1
InChIInChI=1S/C22H22Cl2O4S/c1-21(26,13-4-8-15(23)9-5-13)17-12-18(20(25)28-3)29-19(17)22(2,27)14-6-10-16(24)11-7-14/h4-12,17,19,26-27H,1-3H3/t17-,19-,21?,22?/m0/s1
InChIKeyCQLAPXOZYSTOCH-MCNZBGGYSA-N
XLogP4.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3S)-2,3-bis[1-hydroxy-1-(4-methylphenyl)ethyl]-2,3-dihydrothiophene-5-carboxylate
CID 11069672
methyl (2S,3R)-2,3-bis(1-hydroxy-1-phenylethyl)-2,3-dihydrothiophene-5-carboxylate
CID 11047253
methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
CID 97034672
methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425
2-(4-chlorophenyl)propan-2-yl acetate
CID 23447101
methyl 2-amino-2-(4-chlorophenyl)-3-fluoropropanoate
CID 105490299
1-amino-1-(4-chlorophenyl)ethanol
CID 23370677
2-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 10013044
methyl 4-(2-aminopropan-2-yl)benzoate;hydrochloride
CID 75365746
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
(1R)-1-[(2R)-2-bicyclo[2.2.2]octanyl]-1-(4-chlorophenyl)ethanol
CID 129353905

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate (CID 10950483) is methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=C[C@H](C(C)(O)c2ccc(Cl)cc2)[C@@H](C(C)(O)c2ccc(Cl)cc2)S1.
What is the InChIKey of methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is CQLAPXOZYSTOCH-MCNZBGGYSA-N. The full InChI is InChI=1S/C22H22Cl2O4S/c1-21(26,13-4-8-15(23)9-5-13)17-12-18(20(25)28-3)29-19(17)22(2,27)14-6-10-16(24)11-7-14/h4-12,17,19,26-27H,1-3H3/t17-,19-,21?,22?/m0/s1.
What are the key properties of methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate?
methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 453.39 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 10950483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).