N-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide

C31H28N2O5S — CID 56977715

IUPACN-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide
SMILESCOc1ccc(N(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC
InChIInChI=1S/C31H28N2O5S/c1-33(21-13-16-26(36-2)27(19-21)37-3)17-18-38-22-14-11-20(12-15-22)32-31(35)25-9-6-8-24-29(34)23-7-4-5-10-28(23)39-30(24)25/h4-16,19H,17-18H2,1-3H3,(H,32,35)
InChIKeyKEILEFCMVVAZQB-UHFFFAOYSA-N
MW540.64 g/mol
LogP6.20
Rot. Bonds9

About N-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide

N-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide (PubChem CID 56977715) has the molecular formula C31H28N2O5S and a molecular weight of 540.64 g/mol. Its IUPAC name is N-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide
PubChem CID56977715
Molecular FormulaC31H28N2O5S
Molecular Weight540.64 g/mol
Exact Mass540.17
IUPAC NameN-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide
SMILESCOc1ccc(N(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC
InChIInChI=1S/C31H28N2O5S/c1-33(21-13-16-26(36-2)27(19-21)37-3)17-18-38-22-14-11-20(12-15-22)32-31(35)25-9-6-8-24-29(34)23-7-4-5-10-28(23)39-30(24)25/h4-16,19H,17-18H2,1-3H3,(H,32,35)
InChIKeyKEILEFCMVVAZQB-UHFFFAOYSA-N
XLogP6.20
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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]-9-oxothioxanthene-4-carboxamide
CID 10008159
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-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]dibenzo-p-dioxin-1-carboxamide
CID 10098799
2-[[4-(2-methoxyethoxy)phenyl]sulfonyl-methylamino]-N-(4-methoxyphenyl)benzamide
CID 30867735
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
CID 139770157
2-methoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130159
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 19974590
2-methoxy-N-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]benzamide
CID 18224632
N-(3,4-dimethoxyphenyl)-4-(2-phenoxyethoxy)benzamide
CID 54781369
N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-fluoro-4-methoxybenzamide
CID 87006864

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide?
The IUPAC name of N-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide (CID 56977715) is N-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide.
What is the SMILES notation for N-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide?
The canonical SMILES for N-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide is COc1ccc(N(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC.
What is the InChIKey of N-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide?
The InChIKey is KEILEFCMVVAZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S/c1-33(21-13-16-26(36-2)27(19-21)37-3)17-18-38-22-14-11-20(12-15-22)32-31(35)25-9-6-8-24-29(34)23-7-4-5-10-28(23)39-30(24)25/h4-16,19H,17-18H2,1-3H3,(H,32,35).
What are the key properties of N-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide?
N-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dimethoxy-N-methylanilino)ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide is sourced from PubChem (CID 56977715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).