5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid

C31H36N2O5S — CID 159048789

IUPAC5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid
SMILESO=C(C1CCCCC1)C(CCCN1CC=C(c2cccc3ccsc23)CC1)c1ccccn1.O=C(O)C(=O)O
InChIInChI=1S/C29H34N2OS.C2H2O4/c32-28(23-8-2-1-3-9-23)26(27-13-4-5-17-30-27)12-7-18-31-19-14-22(15-20-31)25-11-6-10-24-16-21-33-29(24)25;3-1(4)2(5)6/h4-6,10-11,13-14,16-17,21,23,26H,1-3,7-9,12,15,18-20H2;(H,3,4)(H,5,6)
InChIKeyVKEACPXEOFLWET-UHFFFAOYSA-N
MW548.71 g/mol
LogP6.25
Rot. Bonds8

About 5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid

5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid (PubChem CID 159048789) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is 5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid.

Molecular Properties

Compound Name5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid
PubChem CID159048789
Molecular FormulaC31H36N2O5S
Molecular Weight548.71 g/mol
Exact Mass548.23
IUPAC Name5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid
SMILESO=C(C1CCCCC1)C(CCCN1CC=C(c2cccc3ccsc23)CC1)c1ccccn1.O=C(O)C(=O)O
InChIInChI=1S/C29H34N2OS.C2H2O4/c32-28(23-8-2-1-3-9-23)26(27-13-4-5-17-30-27)12-7-18-31-19-14-22(15-20-31)25-11-6-10-24-16-21-33-29(24)25;3-1(4)2(5)6/h4-6,10-11,13-14,16-17,21,23,26H,1-3,7-9,12,15,18-20H2;(H,3,4)(H,5,6)
InChIKeyVKEACPXEOFLWET-UHFFFAOYSA-N
XLogP6.25
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid?
The IUPAC name of 5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid (CID 159048789) is 5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid.
What is the SMILES notation for 5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid?
The canonical SMILES for 5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid is O=C(C1CCCCC1)C(CCCN1CC=C(c2cccc3ccsc23)CC1)c1ccccn1.O=C(O)C(=O)O.
What is the InChIKey of 5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid?
The InChIKey is VKEACPXEOFLWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2OS.C2H2O4/c32-28(23-8-2-1-3-9-23)26(27-13-4-5-17-30-27)12-7-18-31-19-14-22(15-20-31)25-11-6-10-24-16-21-33-29(24)25;3-1(4)2(5)6/h4-6,10-11,13-14,16-17,21,23,26H,1-3,7-9,12,15,18-20H2;(H,3,4)(H,5,6).
What are the key properties of 5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid?
5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid has a molecular weight of 548.71 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid is sourced from PubChem (CID 159048789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).