9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide

C17H15NO5S — CID 10521439

IUPAC9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide
SMILESCCCOc1ccc2c(c1)C(=O)c1ccc(C(N)=O)cc1S2(=O)=O
InChIInChI=1S/C17H15NO5S/c1-2-7-23-11-4-6-14-13(9-11)16(19)12-5-3-10(17(18)20)8-15(12)24(14,21)22/h3-6,8-9H,2,7H2,1H3,(H2,18,20)
InChIKeyYSKDCMSSTWVHGB-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.95
Rot. Bonds4

About 9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide

9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide (PubChem CID 10521439) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is 9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide.

Molecular Properties

Compound Name9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide
PubChem CID10521439
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide
SMILESCCCOc1ccc2c(c1)C(=O)c1ccc(C(N)=O)cc1S2(=O)=O
InChIInChI=1S/C17H15NO5S/c1-2-7-23-11-4-6-14-13(9-11)16(19)12-5-3-10(17(18)20)8-15(12)24(14,21)22/h3-6,8-9H,2,7H2,1H3,(H2,18,20)
InChIKeyYSKDCMSSTWVHGB-UHFFFAOYSA-N
XLogP1.95
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide?
The IUPAC name of 9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide (CID 10521439) is 9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide.
What is the SMILES notation for 9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide?
The canonical SMILES for 9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide is CCCOc1ccc2c(c1)C(=O)c1ccc(C(N)=O)cc1S2(=O)=O.
What is the InChIKey of 9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide?
The InChIKey is YSKDCMSSTWVHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-2-7-23-11-4-6-14-13(9-11)16(19)12-5-3-10(17(18)20)8-15(12)24(14,21)22/h3-6,8-9H,2,7H2,1H3,(H2,18,20).
What are the key properties of 9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide?
9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,10-trioxo-7-propoxythioxanthene-3-carboxamide is sourced from PubChem (CID 10521439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).