2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one

C16H19N3O2S — CID 30155535

IUPAC2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one
SMILESC[C@@H]1CCN(C(=O)C2=NN(C)C(=O)CC2)c2ccccc2S1
InChIInChI=1S/C16H19N3O2S/c1-11-9-10-19(13-5-3-4-6-14(13)22-11)16(21)12-7-8-15(20)18(2)17-12/h3-6,11H,7-10H2,1-2H3/t11-/m1/s1
InChIKeyXCAFYMRQBDFSIQ-LLVKDONJSA-N
MW317.41 g/mol
LogP2.51
Rot. Bonds1

About 2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one

2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one (PubChem CID 30155535) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one
PubChem CID30155535
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one
SMILESC[C@@H]1CCN(C(=O)C2=NN(C)C(=O)CC2)c2ccccc2S1
InChIInChI=1S/C16H19N3O2S/c1-11-9-10-19(13-5-3-4-6-14(13)22-11)16(21)12-7-8-15(20)18(2)17-12/h3-6,11H,7-10H2,1-2H3/t11-/m1/s1
InChIKeyXCAFYMRQBDFSIQ-LLVKDONJSA-N
XLogP2.51
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 55449762
2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one
CID 51855671
1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 46683485
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone
CID 126799068
2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one
CID 25485169
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
CID 31920394
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 46666771
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 99589826
(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541508
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 27693091
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone
CID 51644128

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one (CID 30155535) is 2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one is C[C@@H]1CCN(C(=O)C2=NN(C)C(=O)CC2)c2ccccc2S1.
What is the InChIKey of 2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one?
The InChIKey is XCAFYMRQBDFSIQ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11-9-10-19(13-5-3-4-6-14(13)22-11)16(21)12-7-8-15(20)18(2)17-12/h3-6,11H,7-10H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one?
2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one has a molecular weight of 317.41 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 30155535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).