ethyl 3-amino-9-oxothioxanthene-2-carboxylate

C16H13NO3S — CID 175165934

IUPACethyl 3-amino-9-oxothioxanthene-2-carboxylate
SMILESCCOC(=O)c1cc2c(=O)c3ccccc3sc2cc1N
InChIInChI=1S/C16H13NO3S/c1-2-20-16(19)10-7-11-14(8-12(10)17)21-13-6-4-3-5-9(13)15(11)18/h3-8H,2,17H2,1H3
InChIKeyODCHVQOFQZYJCX-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.17
Rot. Bonds2

About ethyl 3-amino-9-oxothioxanthene-2-carboxylate

ethyl 3-amino-9-oxothioxanthene-2-carboxylate (PubChem CID 175165934) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 3-amino-9-oxothioxanthene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-9-oxothioxanthene-2-carboxylate
PubChem CID175165934
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Nameethyl 3-amino-9-oxothioxanthene-2-carboxylate
SMILESCCOC(=O)c1cc2c(=O)c3ccccc3sc2cc1N
InChIInChI=1S/C16H13NO3S/c1-2-20-16(19)10-7-11-14(8-12(10)17)21-13-6-4-3-5-9(13)15(11)18/h3-8H,2,17H2,1H3
InChIKeyODCHVQOFQZYJCX-UHFFFAOYSA-N
XLogP3.17
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913336
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
ethyl 1-benzothiophene-3-carboxylate
CID 898679
(9-oxothioxanthen-3-yl) acetate
CID 147267913
ethyl 1-acetyloxydibenzothiophene-3-carboxylate
CID 21192143
2-amino-1-methylthioxanthen-9-one
CID 10444372
ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate
CID 1038250
(9-oxothioxanthen-2-yl) 2-bromoacetate
CID 118069117
aniline;thioxanthen-9-one
CID 157172339
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 4-oxo-1H-[1]benzothiolo[3,2-b]pyridine-2-carboxylate
CID 10564172
ethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate
CID 10614244

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-9-oxothioxanthene-2-carboxylate?
The IUPAC name of ethyl 3-amino-9-oxothioxanthene-2-carboxylate (CID 175165934) is ethyl 3-amino-9-oxothioxanthene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-9-oxothioxanthene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-9-oxothioxanthene-2-carboxylate is CCOC(=O)c1cc2c(=O)c3ccccc3sc2cc1N.
What is the InChIKey of ethyl 3-amino-9-oxothioxanthene-2-carboxylate?
The InChIKey is ODCHVQOFQZYJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-2-20-16(19)10-7-11-14(8-12(10)17)21-13-6-4-3-5-9(13)15(11)18/h3-8H,2,17H2,1H3.
What are the key properties of ethyl 3-amino-9-oxothioxanthene-2-carboxylate?
ethyl 3-amino-9-oxothioxanthene-2-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-9-oxothioxanthene-2-carboxylate is sourced from PubChem (CID 175165934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).