1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

C17H17N3O4S — CID 129340686

IUPAC1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)c2cc3ccccc3o2)cn1
InChIInChI=1S/C17H17N3O4S/c1-19-10-13(9-18-19)14-11-25(22,23)7-6-20(14)17(21)16-8-12-4-2-3-5-15(12)24-16/h2-5,8-10,14H,6-7,11H2,1H3/t14-/m0/s1
InChIKeyXSFDNZRHURTYNW-AWEZNQCLSA-N
MW359.41 g/mol
LogP1.78
Rot. Bonds2

About 1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (PubChem CID 129340686) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
PubChem CID129340686
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)c2cc3ccccc3o2)cn1
InChIInChI=1S/C17H17N3O4S/c1-19-10-13(9-18-19)14-11-25(22,23)7-6-20(14)17(21)16-8-12-4-2-3-5-15(12)24-16/h2-5,8-10,14H,6-7,11H2,1H3/t14-/m0/s1
InChIKeyXSFDNZRHURTYNW-AWEZNQCLSA-N
XLogP1.78
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (CID 129340686) is 1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is Cn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)c2cc3ccccc3o2)cn1.
What is the InChIKey of 1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The InChIKey is XSFDNZRHURTYNW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-19-10-13(9-18-19)14-11-25(22,23)7-6-20(14)17(21)16-8-12-4-2-3-5-15(12)24-16/h2-5,8-10,14H,6-7,11H2,1H3/t14-/m0/s1.
What are the key properties of 1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone has a molecular weight of 359.41 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is sourced from PubChem (CID 129340686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).