N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide

C22H17NO5S — CID 7697607

IUPACN-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCOc1ccccc1CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C22H17NO5S/c1-28-18-8-4-2-6-15(18)13-23-22(25)14-10-11-17-20(12-14)29(26,27)19-9-5-3-7-16(19)21(17)24/h2-12H,13H2,1H3,(H,23,25)
InChIKeyYSFWSKNKMSGSFV-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.00
Rot. Bonds4

About N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide

N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 7697607) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID7697607
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC NameN-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCOc1ccccc1CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C22H17NO5S/c1-28-18-8-4-2-6-15(18)13-23-22(25)14-10-11-17-20(12-14)29(26,27)19-9-5-3-7-16(19)21(17)24/h2-12H,13H2,1H3,(H,23,25)
InChIKeyYSFWSKNKMSGSFV-UHFFFAOYSA-N
XLogP3.00
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861190
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
4-methoxy-N-[(2-methoxyphenyl)methyl]-3-methylbenzamide
CID 17018061
N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 51126376
N-[(2,4-dimethoxyphenyl)methyl]-9-oxofluorene-2-carboxamide
CID 55577076
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 95970560
4-methoxy-N-[(2-methoxyphenyl)methyl]-3-sulfamoylbenzamide
CID 36717267
dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium
CID 2375617
4-tert-butyl-N-[(2-methoxyphenyl)methyl]benzamide
CID 795553
4-bromo-3-hydroxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 103830352
N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 42907256
N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7945387

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide (CID 7697607) is N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide is COc1ccccc1CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is YSFWSKNKMSGSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S/c1-28-18-8-4-2-6-15(18)13-23-22(25)14-10-11-17-20(12-14)29(26,27)19-9-5-3-7-16(19)21(17)24/h2-12H,13H2,1H3,(H,23,25).
What are the key properties of N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide?
N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 7697607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).