N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide

C26H26N2O4S — CID 42907256

IUPACN-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCN(CC)C(CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C26H26N2O4S/c1-3-28(4-2)22(18-10-6-5-7-11-18)17-27-26(30)19-14-15-21-24(16-19)33(31,32)23-13-9-8-12-20(23)25(21)29/h5-16,22H,3-4,17H2,1-2H3,(H,27,30)
InChIKeyCRVUPKSDGVTHGK-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.88
Rot. Bonds7

About N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide

N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 42907256) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID42907256
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC NameN-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCN(CC)C(CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C26H26N2O4S/c1-3-28(4-2)22(18-10-6-5-7-11-18)17-27-26(30)19-14-15-21-24(16-19)33(31,32)23-13-9-8-12-20(23)25(21)29/h5-16,22H,3-4,17H2,1-2H3,(H,27,30)
InChIKeyCRVUPKSDGVTHGK-UHFFFAOYSA-N
XLogP3.88
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide with MolForge

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Related Compounds

dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium
CID 2375617
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 51126376
N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 7697607
N-[2-(diethylamino)-2-phenylethyl]-3-(ethylsulfonylamino)benzamide
CID 24671977
N-[2-(diethylamino)-2-phenylethyl]-4-(difluoromethoxy)-3-ethoxybenzamide
CID 24649811
4-cyano-N-[2-(diethylamino)-2-phenylethyl]benzamide
CID 46654174
N-[2-(diethylamino)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
CID 18167201
[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3452572
N-[2-(diethylamino)-2-phenylethyl]-4-(methylsulfanylmethyl)benzamide
CID 18167081
4-(acetamidomethyl)-N-[2-(diethylamino)-2-phenylethyl]benzamide
CID 18167149
N-[2-(diethylamino)-2-phenylethyl]-3-(methoxymethyl)benzamide
CID 46446887

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide (CID 42907256) is N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide is CCN(CC)C(CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccccc1.
What is the InChIKey of N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is CRVUPKSDGVTHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-3-28(4-2)22(18-10-6-5-7-11-18)17-27-26(30)19-14-15-21-24(16-19)33(31,32)23-13-9-8-12-20(23)25(21)29/h5-16,22H,3-4,17H2,1-2H3,(H,27,30).
What are the key properties of N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide?
N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 42907256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).