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

C16H13NO5S — CID 2374909

IUPACN-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESO=C(NCCO)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C16H13NO5S/c18-8-7-17-16(20)10-5-6-12-14(9-10)23(21,22)13-4-2-1-3-11(13)15(12)19/h1-6,9,18H,7-8H2,(H,17,20)
InChIKeyVPPVTAXVSCINNS-UHFFFAOYSA-N
MW331.35 g/mol
LogP0.79
Rot. Bonds3

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

N-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 2374909) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID2374909
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC NameN-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESO=C(NCCO)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C16H13NO5S/c18-8-7-17-16(20)10-5-6-12-14(9-10)23(21,22)13-4-2-1-3-11(13)15(12)19/h1-6,9,18H,7-8H2,(H,17,20)
InChIKeyVPPVTAXVSCINNS-UHFFFAOYSA-N
XLogP0.79
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-Oxo-9H-thioxanthene-3-carboxamide 10,10-dioxide
CID 390891
N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 24677546
7-Isopropyl-9,10,10-trioxo-9,10-dihydro-10lambda*6*-thioxanthene-3-carboxylic acid methylamide
CID 10736152
9-Oxo-9H-thioxanthene-3-carboxylic acid methylamide
CID 10849579
N-Methyl-9-oxothioxanthene-3-carboxamide 10,10-dioxide
CID 11722381
3-(4-Methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605
9,10,10-trioxo-N-propan-2-ylthioxanthene-3-carboxamide
CID 2335414
Methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate
CID 2336012
3-(4-Acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2419771
N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 2443473
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2551511
N-ethyl-9,10,10-trioxo-9H-10lambda6-thioxanthene-3-carboxamide
CID 2573157

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide (CID 2374909) is N-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide is O=C(NCCO)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is VPPVTAXVSCINNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c18-8-7-17-16(20)10-5-6-12-14(9-10)23(21,22)13-4-2-1-3-11(13)15(12)19/h1-6,9,18H,7-8H2,(H,17,20).
What are the key properties of N-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide?
N-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 2374909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).