2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one

C22H21N3O2S — CID 126804717

IUPAC2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
SMILESCC1CSc2ccccc2CN1C(=O)Cn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C22H21N3O2S/c1-16-15-28-20-10-6-5-9-18(20)13-24(16)22(27)14-25-21(26)12-11-19(23-25)17-7-3-2-4-8-17/h2-12,16H,13-15H2,1H3
InChIKeyKMMGTEFWQYJMSZ-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.43
Rot. Bonds3

About 2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one

2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one (PubChem CID 126804717) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
PubChem CID126804717
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
SMILESCC1CSc2ccccc2CN1C(=O)Cn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C22H21N3O2S/c1-16-15-28-20-10-6-5-9-18(20)13-24(16)22(27)14-25-21(26)12-11-19(23-25)17-7-3-2-4-8-17/h2-12,16H,13-15H2,1H3
InChIKeyKMMGTEFWQYJMSZ-UHFFFAOYSA-N
XLogP3.43
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one (CID 126804717) is 2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one is CC1CSc2ccccc2CN1C(=O)Cn1nc(-c2ccccc2)ccc1=O.
What is the InChIKey of 2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one?
The InChIKey is KMMGTEFWQYJMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-16-15-28-20-10-6-5-9-18(20)13-24(16)22(27)14-25-21(26)12-11-19(23-25)17-7-3-2-4-8-17/h2-12,16H,13-15H2,1H3.
What are the key properties of 2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one?
2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one has a molecular weight of 391.50 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 126804717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).