(2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol

C28H35NO4S — CID 59124160

IUPAC(2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol
SMILESCOc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5c4OC(C)(C)C5)[C@H](C)C3)cc12
InChIInChI=1S/C28H35NO4S/c1-18-13-19(26-14-22-23(31-4)8-6-10-25(22)34-26)11-12-29(18)16-21(30)17-32-24-9-5-7-20-15-28(2,3)33-27(20)24/h5-10,14,18-19,21,30H,11-13,15-17H2,1-4H3/t18-,19+,21+/m1/s1
InChIKeyVMZGQAPQOLEYOK-DYXWJJEUSA-N
MW481.66 g/mol
LogP5.63
Rot. Bonds7

About (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol

(2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol (PubChem CID 59124160) has the molecular formula C28H35NO4S and a molecular weight of 481.66 g/mol. Its IUPAC name is (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol
PubChem CID59124160
Molecular FormulaC28H35NO4S
Molecular Weight481.66 g/mol
Exact Mass481.23
IUPAC Name(2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol
SMILESCOc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5c4OC(C)(C)C5)[C@H](C)C3)cc12
InChIInChI=1S/C28H35NO4S/c1-18-13-19(26-14-22-23(31-4)8-6-10-25(22)34-26)11-12-29(18)16-21(30)17-32-24-9-5-7-20-15-28(2,3)33-27(20)24/h5-10,14,18-19,21,30H,11-13,15-17H2,1-4H3/t18-,19+,21+/m1/s1
InChIKeyVMZGQAPQOLEYOK-DYXWJJEUSA-N
XLogP5.63
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol (CID 59124160) is (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol is COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5c4OC(C)(C)C5)[C@H](C)C3)cc12.
What is the InChIKey of (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol?
The InChIKey is VMZGQAPQOLEYOK-DYXWJJEUSA-N. The full InChI is InChI=1S/C28H35NO4S/c1-18-13-19(26-14-22-23(31-4)8-6-10-25(22)34-26)11-12-29(18)16-21(30)17-32-24-9-5-7-20-15-28(2,3)33-27(20)24/h5-10,14,18-19,21,30H,11-13,15-17H2,1-4H3/t18-,19+,21+/m1/s1.
What are the key properties of (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol?
(2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol has a molecular weight of 481.66 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 59124160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).