3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one

C17H15N3O4S2 — CID 20970044

IUPAC3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one
SMILESCC1CN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)c2ccccc2O1
InChIInChI=1S/C17H15N3O4S2/c1-11-10-20(13-4-2-3-5-14(13)24-11)26(22,23)17-9-7-15(25-17)12-6-8-16(21)19-18-12/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyAEJFAUGHUMZIEC-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.47
Rot. Bonds3

About 3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one

3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 20970044) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one
PubChem CID20970044
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one
SMILESCC1CN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)c2ccccc2O1
InChIInChI=1S/C17H15N3O4S2/c1-11-10-20(13-4-2-3-5-14(13)24-11)26(22,23)17-9-7-15(25-17)12-6-8-16(21)19-18-12/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyAEJFAUGHUMZIEC-UHFFFAOYSA-N
XLogP2.47
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one (CID 20970044) is 3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one is CC1CN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)c2ccccc2O1.
What is the InChIKey of 3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is AEJFAUGHUMZIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-11-10-20(13-4-2-3-5-14(13)24-11)26(22,23)17-9-7-15(25-17)12-6-8-16(21)19-18-12/h2-9,11H,10H2,1H3,(H,19,21).
What are the key properties of 3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 389.46 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 20970044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).