N-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide

C19H19NO4S — CID 18129737

IUPACN-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCCCN(C)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C19H19NO4S/c1-3-4-11-20(2)19(22)13-9-10-15-17(12-13)25(23,24)16-8-6-5-7-14(16)18(15)21/h5-10,12H,3-4,11H2,1-2H3
InChIKeyMPHDXWJCIZPBGK-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.94
Rot. Bonds4

About N-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide

N-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 18129737) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is N-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID18129737
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC NameN-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCCCN(C)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C19H19NO4S/c1-3-4-11-20(2)19(22)13-9-10-15-17(12-13)25(23,24)16-8-6-5-7-14(16)18(15)21/h5-10,12H,3-4,11H2,1-2H3
InChIKeyMPHDXWJCIZPBGK-UHFFFAOYSA-N
XLogP2.94
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide (CID 18129737) is N-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide is CCCCN(C)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is MPHDXWJCIZPBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-3-4-11-20(2)19(22)13-9-10-15-17(12-13)25(23,24)16-8-6-5-7-14(16)18(15)21/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of N-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
N-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 357.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 18129737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).