[2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol

C23H29NO4S — CID 70482113

IUPAC[2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol
SMILESCOc1ccc(CCC2CCC(c3ccc4c(c3)S(=O)C(C)(C)O4)N2CO)cc1
InChIInChI=1S/C23H29NO4S/c1-23(2)28-21-13-7-17(14-22(21)29(23)26)20-12-9-18(24(20)15-25)8-4-16-5-10-19(27-3)11-6-16/h5-7,10-11,13-14,18,20,25H,4,8-9,12,15H2,1-3H3
InChIKeyZUSIALXJWTXKEJ-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.02
Rot. Bonds6

About [2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol

[2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol (PubChem CID 70482113) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol
PubChem CID70482113
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name[2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol
SMILESCOc1ccc(CCC2CCC(c3ccc4c(c3)S(=O)C(C)(C)O4)N2CO)cc1
InChIInChI=1S/C23H29NO4S/c1-23(2)28-21-13-7-17(14-22(21)29(23)26)20-12-9-18(24(20)15-25)8-4-16-5-10-19(27-3)11-6-16/h5-7,10-11,13-14,18,20,25H,4,8-9,12,15H2,1-3H3
InChIKeyZUSIALXJWTXKEJ-UHFFFAOYSA-N
XLogP4.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol (CID 70482113) is [2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol is COc1ccc(CCC2CCC(c3ccc4c(c3)S(=O)C(C)(C)O4)N2CO)cc1.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol?
The InChIKey is ZUSIALXJWTXKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-23(2)28-21-13-7-17(14-22(21)29(23)26)20-12-9-18(24(20)15-25)8-4-16-5-10-19(27-3)11-6-16/h5-7,10-11,13-14,18,20,25H,4,8-9,12,15H2,1-3H3.
What are the key properties of [2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol?
[2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol has a molecular weight of 415.56 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-1,3λ4-benzoxathiol-5-yl)-5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanol is sourced from PubChem (CID 70482113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).