N-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide

C18H15NO3S — CID 17015267

IUPACN-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1cc2ccccc2c(=O)s1
InChIInChI=1S/C18H15NO3S/c1-2-22-15-10-6-5-9-14(15)19-17(20)16-11-12-7-3-4-8-13(12)18(21)23-16/h3-11H,2H2,1H3,(H,19,20)
InChIKeyGAFFMVDGGGLROC-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.91
Rot. Bonds4

About N-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide

N-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide (PubChem CID 17015267) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide
PubChem CID17015267
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC NameN-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1cc2ccccc2c(=O)s1
InChIInChI=1S/C18H15NO3S/c1-2-22-15-10-6-5-9-14(15)19-17(20)16-11-12-7-3-4-8-13(12)18(21)23-16/h3-11H,2H2,1H3,(H,19,20)
InChIKeyGAFFMVDGGGLROC-UHFFFAOYSA-N
XLogP3.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate
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(5R)-N-(2-ethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide (CID 17015267) is N-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide is CCOc1ccccc1NC(=O)c1cc2ccccc2c(=O)s1.
What is the InChIKey of N-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide?
The InChIKey is GAFFMVDGGGLROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-2-22-15-10-6-5-9-14(15)19-17(20)16-11-12-7-3-4-8-13(12)18(21)23-16/h3-11H,2H2,1H3,(H,19,20).
What are the key properties of N-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide?
N-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-1-oxoisothiochromene-3-carboxamide is sourced from PubChem (CID 17015267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).