ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate

C19H15NO4S — CID 20896755

IUPACethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc2ccccc2c(=O)s1
InChIInChI=1S/C19H15NO4S/c1-2-24-18(22)14-9-5-6-10-15(14)20-17(21)16-11-12-7-3-4-8-13(12)19(23)25-16/h3-11H,2H2,1H3,(H,20,21)
InChIKeyUTBMYUVCBDDALC-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.69
Rot. Bonds4

About ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate

ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate (PubChem CID 20896755) has the molecular formula C19H15NO4S and a molecular weight of 353.40 g/mol. Its IUPAC name is ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate
PubChem CID20896755
Molecular FormulaC19H15NO4S
Molecular Weight353.40 g/mol
Exact Mass353.07
IUPAC Nameethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc2ccccc2c(=O)s1
InChIInChI=1S/C19H15NO4S/c1-2-24-18(22)14-9-5-6-10-15(14)20-17(21)16-11-12-7-3-4-8-13(12)19(23)25-16/h3-11H,2H2,1H3,(H,20,21)
InChIKeyUTBMYUVCBDDALC-UHFFFAOYSA-N
XLogP3.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4,5-dibromothiophene-2-carbonyl)amino]benzoate
CID 19205138
N-(2-chlorophenyl)-1-oxoisothiochromene-3-carboxamide
CID 17015288
N-(2,4-dimethylphenyl)-1-oxoisothiochromene-3-carboxamide
CID 17015275
ethyl 2-(1,2-thiazole-5-carbonylamino)benzoate
CID 110692261
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
ethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42497229
ethyl 2-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)amino]benzoate
CID 51046380
ethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate
CID 110600656
ethyl 2-[[2-(2H-isoindol-1-yl)benzoyl]amino]benzoate
CID 139801143
methyl 2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]benzoate
CID 43403969
ethyl 2-[(4-methyl-1,3-thiazole-2-carbonyl)amino]benzoate
CID 110696258
ethyl 2-(propanoylamino)benzoate
CID 4190428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate (CID 20896755) is ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cc2ccccc2c(=O)s1.
What is the InChIKey of ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate?
The InChIKey is UTBMYUVCBDDALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S/c1-2-24-18(22)14-9-5-6-10-15(14)20-17(21)16-11-12-7-3-4-8-13(12)19(23)25-16/h3-11H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate?
ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate has a molecular weight of 353.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 20896755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).