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

C32H30N2O5S — CID 57089519

IUPACN-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide
SMILESCOc1ccc(N(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC
InChIInChI=1S/C32H30N2O5S/c1-34(22-14-17-27(37-2)28(20-22)38-3)18-7-19-39-23-15-12-21(13-16-23)33-32(36)26-10-6-9-25-30(35)24-8-4-5-11-29(24)40-31(25)26/h4-6,8-17,20H,7,18-19H2,1-3H3,(H,33,36)
InChIKeyZWBYGAPGUHGUGH-UHFFFAOYSA-N
MW554.67 g/mol
LogP6.59
Rot. Bonds10

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

N-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide (PubChem CID 57089519) has the molecular formula C32H30N2O5S and a molecular weight of 554.67 g/mol. Its IUPAC name is N-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide
PubChem CID57089519
Molecular FormulaC32H30N2O5S
Molecular Weight554.67 g/mol
Exact Mass554.19
IUPAC NameN-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide
SMILESCOc1ccc(N(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC
InChIInChI=1S/C32H30N2O5S/c1-34(22-14-17-27(37-2)28(20-22)38-3)18-7-19-39-23-15-12-21(13-16-23)33-32(36)26-10-6-9-25-30(35)24-8-4-5-11-29(24)40-31(25)26/h4-6,8-17,20H,7,18-19H2,1-3H3,(H,33,36)
InChIKeyZWBYGAPGUHGUGH-UHFFFAOYSA-N
XLogP6.59
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 56.59
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide?
The IUPAC name of N-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide (CID 57089519) is N-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide.
What is the SMILES notation for N-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide?
The canonical SMILES for N-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide is COc1ccc(N(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC.
What is the InChIKey of N-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide?
The InChIKey is ZWBYGAPGUHGUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5S/c1-34(22-14-17-27(37-2)28(20-22)38-3)18-7-19-39-23-15-12-21(13-16-23)33-32(36)26-10-6-9-25-30(35)24-8-4-5-11-29(24)40-31(25)26/h4-6,8-17,20H,7,18-19H2,1-3H3,(H,33,36).
What are the key properties of N-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide?
N-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide has a molecular weight of 554.67 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide is sourced from PubChem (CID 57089519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).