ethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate

C17H16O4S — CID 68861739

IUPACethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate
SMILESCCOC(=O)c1cccc2c1Cc1cc(OC)ccc1S2=O
InChIInChI=1S/C17H16O4S/c1-3-21-17(18)13-5-4-6-16-14(13)10-11-9-12(20-2)7-8-15(11)22(16)19/h4-9H,3,10H2,1-2H3
InChIKeyYXULLCMTTFEPKY-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.94
Rot. Bonds3

About ethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate

ethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate (PubChem CID 68861739) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate
PubChem CID68861739
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Nameethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate
SMILESCCOC(=O)c1cccc2c1Cc1cc(OC)ccc1S2=O
InChIInChI=1S/C17H16O4S/c1-3-21-17(18)13-5-4-6-16-14(13)10-11-9-12(20-2)7-8-15(11)22(16)19/h4-9H,3,10H2,1-2H3
InChIKeyYXULLCMTTFEPKY-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-9H-thioxanthene 10-oxide
CID 640900
ethyl 2-bromo-4-methoxybenzoate
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CID 101063451
ethyl 9H-xanthene-1-carboxylate
CID 53405461
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
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ethyl 2-hydroxy-6-methoxy-3H-indene-1-carboxylate
CID 66741711
ethyl 5-methoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17),14-heptaene-11-carboxylate
CID 138970607
ethyl 2,3-dihydro-1H-indene-4-carboxylate
CID 10888742
ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate
CID 66678879
3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid
CID 169449752
ethyl 6-methoxy-3-(N-propanoylanilino)-1H-indene-2-carboxylate
CID 90746554

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate?
The IUPAC name of ethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate (CID 68861739) is ethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate?
The canonical SMILES for ethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate is CCOC(=O)c1cccc2c1Cc1cc(OC)ccc1S2=O.
What is the InChIKey of ethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate?
The InChIKey is YXULLCMTTFEPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-3-21-17(18)13-5-4-6-16-14(13)10-11-9-12(20-2)7-8-15(11)22(16)19/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate?
ethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-10-oxo-9H-thioxanthene-1-carboxylate is sourced from PubChem (CID 68861739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).