N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide

C21H21NO4S — CID 2409921

IUPACN-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESO=C(NC1CCCCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C21H21NO4S/c23-20-16-9-5-6-10-18(16)27(25,26)19-13-14(11-12-17(19)20)21(24)22-15-7-3-1-2-4-8-15/h5-6,9-13,15H,1-4,7-8H2,(H,22,24)
InChIKeyVQEMTXRLMFMVIK-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.52
Rot. Bonds2

About N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide

N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 2409921) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID2409921
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC NameN-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESO=C(NC1CCCCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C21H21NO4S/c23-20-16-9-5-6-10-18(16)27(25,26)19-13-14(11-12-17(19)20)21(24)22-15-7-3-1-2-4-8-15/h5-6,9-13,15H,1-4,7-8H2,(H,22,24)
InChIKeyVQEMTXRLMFMVIK-UHFFFAOYSA-N
XLogP3.52
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride
CID 119425718
N-[2-(aminomethyl)cyclopentyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 119601979
N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 120555324
9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide
CID 3965714
9,10,10-trioxo-N-pyridin-2-ylthioxanthene-3-carboxamide
CID 2331607
3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one
CID 7689733
3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride
CID 119561026
9,10,10-trioxo-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)thioxanthene-3-carboxamide
CID 166227055
N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7945387
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 8839695

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide (CID 2409921) is N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide is O=C(NC1CCCCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is VQEMTXRLMFMVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c23-20-16-9-5-6-10-18(16)27(25,26)19-13-14(11-12-17(19)20)21(24)22-15-7-3-1-2-4-8-15/h5-6,9-13,15H,1-4,7-8H2,(H,22,24).
What are the key properties of N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide?
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 2409921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).