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

C30H37NO8S — CID 161343462

IUPAC(2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2S,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;oxalic acid
SMILESCOc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5c4OC(C)(C)C5)[C@@H](C)C3)cc12.O=C(O)C(=O)O
InChIInChI=1S/C28H35NO4S.C2H2O4/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;3-1(4)2(5)6/h5-10,14,18-19,21,30H,11-13,15-17H2,1-4H3;(H,3,4)(H,5,6)/t18-,19-,21-;/m0./s1
InChIKeyLSEZIGNKVWVKQC-JFJRDDEKSA-N
MW571.69 g/mol
LogP4.79
Rot. Bonds7

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

(2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2S,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;oxalic acid (PubChem CID 161343462) has the molecular formula C30H37NO8S and a molecular weight of 571.69 g/mol. Its IUPAC name is (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2S,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;oxalic acid.

Molecular Properties

Compound Name(2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2S,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;oxalic acid
PubChem CID161343462
Molecular FormulaC30H37NO8S
Molecular Weight571.69 g/mol
Exact Mass571.22
IUPAC Name(2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2S,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;oxalic acid
SMILESCOc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5c4OC(C)(C)C5)[C@@H](C)C3)cc12.O=C(O)C(=O)O
InChIInChI=1S/C28H35NO4S.C2H2O4/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;3-1(4)2(5)6/h5-10,14,18-19,21,30H,11-13,15-17H2,1-4H3;(H,3,4)(H,5,6)/t18-,19-,21-;/m0./s1
InChIKeyLSEZIGNKVWVKQC-JFJRDDEKSA-N
XLogP4.79
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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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-[(2S,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;oxalic acid?
The IUPAC name of (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2S,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;oxalic acid (CID 161343462) is (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2S,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;oxalic acid.
What is the SMILES notation for (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2S,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;oxalic acid?
The canonical SMILES for (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2S,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;oxalic acid is COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5c4OC(C)(C)C5)[C@@H](C)C3)cc12.O=C(O)C(=O)O.
What is the InChIKey of (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2S,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;oxalic acid?
The InChIKey is LSEZIGNKVWVKQC-JFJRDDEKSA-N. The full InChI is InChI=1S/C28H35NO4S.C2H2O4/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;3-1(4)2(5)6/h5-10,14,18-19,21,30H,11-13,15-17H2,1-4H3;(H,3,4)(H,5,6)/t18-,19-,21-;/m0./s1.
What are the key properties of (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2S,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;oxalic acid?
(2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2S,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;oxalic acid has a molecular weight of 571.69 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[(2S,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;oxalic acid is sourced from PubChem (CID 161343462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).