N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide

C33H32N2O5S — CID 10008159

IUPACN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide
SMILESCOc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC
InChIInChI=1S/C33H32N2O5S/c1-35(18-17-22-11-16-28(38-2)29(21-22)39-3)19-20-40-24-14-12-23(13-15-24)34-33(37)27-9-6-8-26-31(36)25-7-4-5-10-30(25)41-32(26)27/h4-16,21H,17-20H2,1-3H3,(H,34,37)
InChIKeyZLPXBISRUBFACK-UHFFFAOYSA-N
MW568.70 g/mol
LogP6.24
Rot. Bonds11

About N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide (PubChem CID 10008159) has the molecular formula C33H32N2O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide
PubChem CID10008159
Molecular FormulaC33H32N2O5S
Molecular Weight568.70 g/mol
Exact Mass568.20
IUPAC NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide
SMILESCOc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC
InChIInChI=1S/C33H32N2O5S/c1-35(18-17-22-11-16-28(38-2)29(21-22)39-3)19-20-40-24-14-12-23(13-15-24)34-33(37)27-9-6-8-26-31(36)25-7-4-5-10-30(25)41-32(26)27/h4-16,21H,17-20H2,1-3H3,(H,34,37)
InChIKeyZLPXBISRUBFACK-UHFFFAOYSA-N
XLogP6.24
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide
CID 56977715
N-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide
CID 57089519
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]dibenzo-p-dioxin-1-carboxamide
CID 10098799
N-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide
CID 22917135
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
CID 44523246
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 10392830
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide
CID 15186678
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
CID 139770157
N-(2-acetylphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetamide
CID 8586985
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide
CID 139770148
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 27250281
N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid
CID 162331024

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide?
The IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide (CID 10008159) is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide?
The canonical SMILES for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide is COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC.
What is the InChIKey of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide?
The InChIKey is ZLPXBISRUBFACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5S/c1-35(18-17-22-11-16-28(38-2)29(21-22)39-3)19-20-40-24-14-12-23(13-15-24)34-33(37)27-9-6-8-26-31(36)25-7-4-5-10-30(25)41-32(26)27/h4-16,21H,17-20H2,1-3H3,(H,34,37).
What are the key properties of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide?
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide is sourced from PubChem (CID 10008159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).