6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one

C15H17N3O4S2 — CID 119104278

IUPAC6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)N2CCC(c3cccs3)S(=O)(=O)CC2)ccc1=O
InChIInChI=1S/C15H17N3O4S2/c1-17-14(19)5-4-11(16-17)15(20)18-7-6-13(12-3-2-9-23-12)24(21,22)10-8-18/h2-5,9,13H,6-8,10H2,1H3
InChIKeyOKWFLHZFRPPRRL-UHFFFAOYSA-N
MW367.45 g/mol
LogP0.84
Rot. Bonds2

About 6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one

6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one (PubChem CID 119104278) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one
PubChem CID119104278
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Name6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)N2CCC(c3cccs3)S(=O)(=O)CC2)ccc1=O
InChIInChI=1S/C15H17N3O4S2/c1-17-14(19)5-4-11(16-17)15(20)18-7-6-13(12-3-2-9-23-12)24(21,22)10-8-18/h2-5,9,13H,6-8,10H2,1H3
InChIKeyOKWFLHZFRPPRRL-UHFFFAOYSA-N
XLogP0.84
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one?
The IUPAC name of 6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one (CID 119104278) is 6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one.
What is the SMILES notation for 6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one?
The canonical SMILES for 6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one is Cn1nc(C(=O)N2CCC(c3cccs3)S(=O)(=O)CC2)ccc1=O.
What is the InChIKey of 6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one?
The InChIKey is OKWFLHZFRPPRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-17-14(19)5-4-11(16-17)15(20)18-7-6-13(12-3-2-9-23-12)24(21,22)10-8-18/h2-5,9,13H,6-8,10H2,1H3.
What are the key properties of 6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one?
6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one has a molecular weight of 367.45 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one is sourced from PubChem (CID 119104278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).