1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide

C12H15NO3S — CID 71385566

IUPAC1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide
SMILESCCC1(C(N)=O)c2ccccc2CCS1(=O)=O
InChIInChI=1S/C12H15NO3S/c1-2-12(11(13)14)10-6-4-3-5-9(10)7-8-17(12,15)16/h3-6H,2,7-8H2,1H3,(H2,13,14)
InChIKeyOXNNZZWEPPQDGL-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.75
Rot. Bonds2

About 1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide

1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide (PubChem CID 71385566) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide.

Molecular Properties

Compound Name1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide
PubChem CID71385566
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide
SMILESCCC1(C(N)=O)c2ccccc2CCS1(=O)=O
InChIInChI=1S/C12H15NO3S/c1-2-12(11(13)14)10-6-4-3-5-9(10)7-8-17(12,15)16/h3-6H,2,7-8H2,1H3,(H2,13,14)
InChIKeyOXNNZZWEPPQDGL-UHFFFAOYSA-N
XLogP0.75
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide?
The IUPAC name of 1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide (CID 71385566) is 1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide.
What is the SMILES notation for 1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide?
The canonical SMILES for 1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide is CCC1(C(N)=O)c2ccccc2CCS1(=O)=O.
What is the InChIKey of 1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide?
The InChIKey is OXNNZZWEPPQDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-12(11(13)14)10-6-4-3-5-9(10)7-8-17(12,15)16/h3-6H,2,7-8H2,1H3,(H2,13,14).
What are the key properties of 1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide?
1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide has a molecular weight of 253.32 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,2-dioxo-3,4-dihydroisothiochromene-1-carboxamide is sourced from PubChem (CID 71385566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).