(2S)-1-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid

C31H38N2O7S — CID 20751431

IUPAC(2S)-1-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid
SMILESCN(C)CCCc1c(C2CCN(C[C@H](O)COc3cccc4ccoc34)CC2)sc2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C29H36N2O3S.C2H2O4/c1-30(2)15-6-9-25-24-8-3-4-11-27(24)35-29(25)22-12-16-31(17-13-22)19-23(32)20-34-26-10-5-7-21-14-18-33-28(21)26;3-1(4)2(5)6/h3-5,7-8,10-11,14,18,22-23,32H,6,9,12-13,15-17,19-20H2,1-2H3;(H,3,4)(H,5,6)/t23-;/m0./s1
InChIKeyPDFWBSHZGKSHTH-BQAIUKQQSA-N
MW582.72 g/mol
LogP4.92
Rot. Bonds10

About (2S)-1-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid

(2S)-1-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid (PubChem CID 20751431) has the molecular formula C31H38N2O7S and a molecular weight of 582.72 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid
PubChem CID20751431
Molecular FormulaC31H38N2O7S
Molecular Weight582.72 g/mol
Exact Mass582.24
IUPAC Name(2S)-1-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid
SMILESCN(C)CCCc1c(C2CCN(C[C@H](O)COc3cccc4ccoc34)CC2)sc2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C29H36N2O3S.C2H2O4/c1-30(2)15-6-9-25-24-8-3-4-11-27(24)35-29(25)22-12-16-31(17-13-22)19-23(32)20-34-26-10-5-7-21-14-18-33-28(21)26;3-1(4)2(5)6/h3-5,7-8,10-11,14,18,22-23,32H,6,9,12-13,15-17,19-20H2,1-2H3;(H,3,4)(H,5,6)/t23-;/m0./s1
InChIKeyPDFWBSHZGKSHTH-BQAIUKQQSA-N
XLogP4.92
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.72
LogP ≤ 54.92
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-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid?
The IUPAC name of (2S)-1-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid (CID 20751431) is (2S)-1-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid.
What is the SMILES notation for (2S)-1-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid?
The canonical SMILES for (2S)-1-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid is CN(C)CCCc1c(C2CCN(C[C@H](O)COc3cccc4ccoc34)CC2)sc2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of (2S)-1-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid?
The InChIKey is PDFWBSHZGKSHTH-BQAIUKQQSA-N. The full InChI is InChI=1S/C29H36N2O3S.C2H2O4/c1-30(2)15-6-9-25-24-8-3-4-11-27(24)35-29(25)22-12-16-31(17-13-22)19-23(32)20-34-26-10-5-7-21-14-18-33-28(21)26;3-1(4)2(5)6/h3-5,7-8,10-11,14,18,22-23,32H,6,9,12-13,15-17,19-20H2,1-2H3;(H,3,4)(H,5,6)/t23-;/m0./s1.
What are the key properties of (2S)-1-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid?
(2S)-1-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid has a molecular weight of 582.72 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-7-yloxy)-3-[4-[3-[3-(dimethylamino)propyl]-1-benzothiophen-2-yl]piperidin-1-yl]propan-2-ol;oxalic acid is sourced from PubChem (CID 20751431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).