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

C32H31NO6S — CID 162312986

IUPAC4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid
SMILESCOC(CCN1CC=C(c2cccc3ccsc23)CC1)(C(=O)c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C30H29NO2S.C2H2O4/c1-33-30(26-12-6-3-7-13-26,29(32)25-9-4-2-5-10-25)18-21-31-19-15-23(16-20-31)27-14-8-11-24-17-22-34-28(24)27;3-1(4)2(5)6/h2-15,17,22H,16,18-21H2,1H3;(H,3,4)(H,5,6)
InChIKeyKMGFGWOQLKEGEQ-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.96
Rot. Bonds8

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

4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid (PubChem CID 162312986) has the molecular formula C32H31NO6S and a molecular weight of 557.67 g/mol. Its IUPAC name is 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid.

Molecular Properties

Compound Name4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid
PubChem CID162312986
Molecular FormulaC32H31NO6S
Molecular Weight557.67 g/mol
Exact Mass557.19
IUPAC Name4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid
SMILESCOC(CCN1CC=C(c2cccc3ccsc23)CC1)(C(=O)c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C30H29NO2S.C2H2O4/c1-33-30(26-12-6-3-7-13-26,29(32)25-9-4-2-5-10-25)18-21-31-19-15-23(16-20-31)27-14-8-11-24-17-22-34-28(24)27;3-1(4)2(5)6/h2-15,17,22H,16,18-21H2,1H3;(H,3,4)(H,5,6)
InChIKeyKMGFGWOQLKEGEQ-UHFFFAOYSA-N
XLogP5.96
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid?
The IUPAC name of 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid (CID 162312986) is 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid.
What is the SMILES notation for 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid?
The canonical SMILES for 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid is COC(CCN1CC=C(c2cccc3ccsc23)CC1)(C(=O)c1ccccc1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid?
The InChIKey is KMGFGWOQLKEGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO2S.C2H2O4/c1-33-30(26-12-6-3-7-13-26,29(32)25-9-4-2-5-10-25)18-21-31-19-15-23(16-20-31)27-14-8-11-24-17-22-34-28(24)27;3-1(4)2(5)6/h2-15,17,22H,16,18-21H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid?
4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid has a molecular weight of 557.67 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid is sourced from PubChem (CID 162312986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).