N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide

C16H13NO4S — CID 10470959

IUPACN-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide
SMILESCC(=O)Nc1ccc2c(c1)S(=O)(=O)c1cc(C)ccc1C2=O
InChIInChI=1S/C16H13NO4S/c1-9-3-5-12-14(7-9)22(20,21)15-8-11(17-10(2)18)4-6-13(15)16(12)19/h3-8H,1-2H3,(H,17,18)
InChIKeyDHAQHPQWIZMARH-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.33
Rot. Bonds1

About N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide

N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide (PubChem CID 10470959) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide.

Molecular Properties

Compound NameN-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide
PubChem CID10470959
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC NameN-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide
SMILESCC(=O)Nc1ccc2c(c1)S(=O)(=O)c1cc(C)ccc1C2=O
InChIInChI=1S/C16H13NO4S/c1-9-3-5-12-14(7-9)22(20,21)15-8-11(17-10(2)18)4-6-13(15)16(12)19/h3-8H,1-2H3,(H,17,18)
InChIKeyDHAQHPQWIZMARH-UHFFFAOYSA-N
XLogP2.33
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 7586386
BW 616U76
CID 131145
N-(4-{2-[(4-methylphenyl)sulfonyl]acetyl}phenyl)acetamide
CID 975327
N-(4-Acetyl-phenyl)-4-benzenesulfonyl-benzamide
CID 1119052
N-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 2335386
N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 2443473
N-(9,10,10-trioxothioxanthen-2-yl)acetamide
CID 10040515
N-(9,10,10-trioxo-6-propylthioxanthen-3-yl)acetamide
CID 10450128
N-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide
CID 10471770
7-(dimethylamino)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 10759875
(2Z)-2-[2-(4-ethylphenyl)-2-oxoethylidene]-2H-1,4-benzothiazin-3(4H)-one
CID 12005092
3-(4-methyl-piperidin-1-yl)-10,10-dioxo-10H-10lambda*6*-thioxanthen-9-one
CID 24747248

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide?
The IUPAC name of N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide (CID 10470959) is N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide.
What is the SMILES notation for N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide?
The canonical SMILES for N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide is CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1cc(C)ccc1C2=O.
What is the InChIKey of N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide?
The InChIKey is DHAQHPQWIZMARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-9-3-5-12-14(7-9)22(20,21)15-8-11(17-10(2)18)4-6-13(15)16(12)19/h3-8H,1-2H3,(H,17,18).
What are the key properties of N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide?
N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide has a molecular weight of 315.35 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide is sourced from PubChem (CID 10470959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).