3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid

C14H15NO5S — CID 43581649

IUPAC3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C14H15NO5S/c16-14(17)13-11(10-3-1-2-4-12(10)20-13)9-15-5-7-21(18,19)8-6-15/h1-4H,5-9H2,(H,16,17)
InChIKeyXRPIMSFGYLHAMZ-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.36
Rot. Bonds3

About 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 43581649) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID43581649
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C14H15NO5S/c16-14(17)13-11(10-3-1-2-4-12(10)20-13)9-15-5-7-21(18,19)8-6-15/h1-4H,5-9H2,(H,16,17)
InChIKeyXRPIMSFGYLHAMZ-UHFFFAOYSA-N
XLogP1.36
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 63164375
3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 103535116
3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943253
3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 104679851
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943249
3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 138003725
3-[(morpholin-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261025
3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 60709745
3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid
CID 164666500
3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103245535

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 43581649) is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CN1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is XRPIMSFGYLHAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c16-14(17)13-11(10-3-1-2-4-12(10)20-13)9-15-5-7-21(18,19)8-6-15/h1-4H,5-9H2,(H,16,17).
What are the key properties of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid?
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 43581649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).