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

C22H18Cl2O2S — CID 10927885

IUPACmethyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)ethenyl]-2,3-dihydrothiophene-5-carboxylate
SMILESC=C(c1ccc(Cl)cc1)[C@H]1C=C(C(=O)OC)S[C@@H]1C(=C)c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2O2S/c1-13(15-4-8-17(23)9-5-15)19-12-20(22(25)26-3)27-21(19)14(2)16-6-10-18(24)11-7-16/h4-12,19,21H,1-2H2,3H3/t19-,21-/m1/s1
InChIKeyHWQTZGSYOLPICT-TZIWHRDSSA-N
MW417.36 g/mol
LogP6.51
Rot. Bonds5

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

methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)ethenyl]-2,3-dihydrothiophene-5-carboxylate (PubChem CID 10927885) has the molecular formula C22H18Cl2O2S and a molecular weight of 417.36 g/mol. Its IUPAC name is methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)ethenyl]-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)ethenyl]-2,3-dihydrothiophene-5-carboxylate
PubChem CID10927885
Molecular FormulaC22H18Cl2O2S
Molecular Weight417.36 g/mol
Exact Mass416.04
IUPAC Namemethyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)ethenyl]-2,3-dihydrothiophene-5-carboxylate
SMILESC=C(c1ccc(Cl)cc1)[C@H]1C=C(C(=O)OC)S[C@@H]1C(=C)c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2O2S/c1-13(15-4-8-17(23)9-5-15)19-12-20(22(25)26-3)27-21(19)14(2)16-6-10-18(24)11-7-16/h4-12,19,21H,1-2H2,3H3/t19-,21-/m1/s1
InChIKeyHWQTZGSYOLPICT-TZIWHRDSSA-N
XLogP6.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.36
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)ethenyl]-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)ethenyl]-2,3-dihydrothiophene-5-carboxylate (CID 10927885) is methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)ethenyl]-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)ethenyl]-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)ethenyl]-2,3-dihydrothiophene-5-carboxylate is C=C(c1ccc(Cl)cc1)[C@H]1C=C(C(=O)OC)S[C@@H]1C(=C)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)ethenyl]-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is HWQTZGSYOLPICT-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H18Cl2O2S/c1-13(15-4-8-17(23)9-5-15)19-12-20(22(25)26-3)27-21(19)14(2)16-6-10-18(24)11-7-16/h4-12,19,21H,1-2H2,3H3/t19-,21-/m1/s1.
What are the key properties of methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)ethenyl]-2,3-dihydrothiophene-5-carboxylate?
methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)ethenyl]-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 417.36 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2,3-bis[1-(4-chlorophenyl)ethenyl]-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 10927885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).