N-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide

C22H18N2O4S — CID 4626397

IUPACN-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18N2O4S/c1-2-24(14-15-9-11-23-12-10-15)22(26)16-7-8-18-20(13-16)29(27,28)19-6-4-3-5-17(19)21(18)25/h3-13H,2,14H2,1H3
InChIKeyVCSKTRYCUQXOEC-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.12
Rot. Bonds4

About N-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide

N-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide (PubChem CID 4626397) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide
PubChem CID4626397
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC NameN-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18N2O4S/c1-2-24(14-15-9-11-23-12-10-15)22(26)16-7-8-18-20(13-16)29(27,28)19-6-4-3-5-17(19)21(18)25/h3-13H,2,14H2,1H3
InChIKeyVCSKTRYCUQXOEC-UHFFFAOYSA-N
XLogP3.12
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-ethyl-N-(pyridin-4-ylmethyl)benzamide
CID 54905832
N-ethyl-3,4-dimethoxy-N-(pyridin-4-ylmethyl)benzamide
CID 6470450
3-amino-4-bromo-N-ethyl-N-(pyridin-4-ylmethyl)benzamide
CID 61114914
N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 42907256
3-ethoxy-N-ethyl-N-(pyridin-4-ylmethyl)benzamide
CID 6466465
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
(3-ethylphenyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 2447972
methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate
CID 51115538
N-ethyl-4-(2-methylbutan-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 130315749
N-methyl-9,10,10-trioxo-N-piperidin-4-ylthioxanthene-3-carboxamide;hydrochloride
CID 119442179
N-benzyl-N-ethyl-1-methylbenzimidazole-5-carboxamide
CID 110692583
N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 51126376

Frequently Asked Questions

What is the IUPAC name of N-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide?
The IUPAC name of N-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide (CID 4626397) is N-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide.
What is the SMILES notation for N-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide?
The canonical SMILES for N-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide is CCN(Cc1ccncc1)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide?
The InChIKey is VCSKTRYCUQXOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-2-24(14-15-9-11-23-12-10-15)22(26)16-7-8-18-20(13-16)29(27,28)19-6-4-3-5-17(19)21(18)25/h3-13H,2,14H2,1H3.
What are the key properties of N-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide?
N-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9,10,10-trioxo-N-(pyridin-4-ylmethyl)thioxanthene-3-carboxamide is sourced from PubChem (CID 4626397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).