N-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide

C18H16N2O5S — CID 4845254

IUPACN-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCC(=O)NCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16N2O5S/c1-11(21)19-8-9-20-18(23)12-6-7-14-16(10-12)26(24,25)15-5-3-2-4-13(15)17(14)22/h2-7,10H,8-9H2,1H3,(H,19,21)(H,20,23)
InChIKeyRYLNWHWEGUJHEI-UHFFFAOYSA-N
MW372.40 g/mol
LogP0.93
Rot. Bonds4

About N-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide

N-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 4845254) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID4845254
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC NameN-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCC(=O)NCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16N2O5S/c1-11(21)19-8-9-20-18(23)12-6-7-14-16(10-12)26(24,25)15-5-3-2-4-13(15)17(14)22/h2-7,10H,8-9H2,1H3,(H,19,21)(H,20,23)
InChIKeyRYLNWHWEGUJHEI-UHFFFAOYSA-N
XLogP0.93
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-Oxo-9H-thioxanthene-3-carboxamide 10,10-dioxide
CID 390891
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(dimethylsulfamoyl)benzamide
CID 16392850
N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 24677546
2-Methylsulfanyl-N-{2-[4-(piperidine-1-sulfonyl)-phenyl]-ethyl}-benzamide
CID 1072632
6-(4,5-dihydro-1H-imidazol-2-yl)-10,10-dioxo-2-propylthioxanthen-9-one
CID 10689481
7-Isopropyl-9,10,10-trioxo-9,10-dihydro-10lambda*6*-thioxanthene-3-carboxylic acid methylamide
CID 10736152
3-(2-Imidazolin-2-yl)thioxanthen-9-one 10,10-dioxide
CID 10805055
9-Oxo-9H-thioxanthene-3-carboxylic acid methylamide
CID 10849579
3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 11455956
N-Methyl-9-oxothioxanthene-3-carboxamide 10,10-dioxide
CID 11722381
N-cyclohexyl-4-methyl-3-(piperidine-1-sulfonyl)benzamide
CID 1068516
3-(4-Methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide (CID 4845254) is N-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide is CC(=O)NCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is RYLNWHWEGUJHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-11(21)19-8-9-20-18(23)12-6-7-14-16(10-12)26(24,25)15-5-3-2-4-13(15)17(14)22/h2-7,10H,8-9H2,1H3,(H,19,21)(H,20,23).
What are the key properties of N-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide?
N-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 372.40 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 4845254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).