1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate

C18H15NO6S — CID 10761876

IUPAC1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate
SMILESCC(=O)OC(C)c1ccc2c(c1)C(=O)c1ccc(C(N)=O)cc1S2(=O)=O
InChIInChI=1S/C18H15NO6S/c1-9(25-10(2)20)11-4-6-15-14(7-11)17(21)13-5-3-12(18(19)22)8-16(13)26(15,23)24/h3-9H,1-2H3,(H2,19,22)
InChIKeyPNNNLGIEXQDVJL-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.79
Rot. Bonds3

About 1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate

1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate (PubChem CID 10761876) has the molecular formula C18H15NO6S and a molecular weight of 373.39 g/mol. Its IUPAC name is 1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate.

Molecular Properties

Compound Name1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate
PubChem CID10761876
Molecular FormulaC18H15NO6S
Molecular Weight373.39 g/mol
Exact Mass373.06
IUPAC Name1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate
SMILESCC(=O)OC(C)c1ccc2c(c1)C(=O)c1ccc(C(N)=O)cc1S2(=O)=O
InChIInChI=1S/C18H15NO6S/c1-9(25-10(2)20)11-4-6-15-14(7-11)17(21)13-5-3-12(18(19)22)8-16(13)26(15,23)24/h3-9H,1-2H3,(H2,19,22)
InChIKeyPNNNLGIEXQDVJL-UHFFFAOYSA-N
XLogP1.79
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-Amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 4851674
7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 10593620
(2-Amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 3451338
Cyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2681666
2-fluoro-5-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide
CID 118432497
2-Fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide
CID 118432498
Butyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 11067912
Octyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 59582734
Benzyl 4-carbamoyl-2-methylsulfonylbenzoate
CID 69228158
Prop-2-enyl 4-carbamoyl-2-methylsulfonylbenzoate
CID 69229355
Ethyl 4-carbamoyl-2-methylsulfonylbenzoate
CID 69229545
Methyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate
CID 91390635

Frequently Asked Questions

What is the IUPAC name of 1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate?
The IUPAC name of 1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate (CID 10761876) is 1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate.
What is the SMILES notation for 1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate?
The canonical SMILES for 1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate is CC(=O)OC(C)c1ccc2c(c1)C(=O)c1ccc(C(N)=O)cc1S2(=O)=O.
What is the InChIKey of 1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate?
The InChIKey is PNNNLGIEXQDVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6S/c1-9(25-10(2)20)11-4-6-15-14(7-11)17(21)13-5-3-12(18(19)22)8-16(13)26(15,23)24/h3-9H,1-2H3,(H2,19,22).
What are the key properties of 1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate?
1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate has a molecular weight of 373.39 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate is sourced from PubChem (CID 10761876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).