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

C20H19N3O2S — CID 25485169

IUPAC2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one
SMILESC[C@@H]1CCN(C(=O)c2nn(C)c(=O)c3ccccc23)c2ccccc2S1
InChIInChI=1S/C20H19N3O2S/c1-13-11-12-23(16-9-5-6-10-17(16)26-13)20(25)18-14-7-3-4-8-15(14)19(24)22(2)21-18/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1
InChIKeyJHGCWAYOICPAOJ-CYBMUJFWSA-N
MW365.46 g/mol
LogP3.46
Rot. Bonds1

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

2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one (PubChem CID 25485169) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one
PubChem CID25485169
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one
SMILESC[C@@H]1CCN(C(=O)c2nn(C)c(=O)c3ccccc23)c2ccccc2S1
InChIInChI=1S/C20H19N3O2S/c1-13-11-12-23(16-9-5-6-10-17(16)26-13)20(25)18-14-7-3-4-8-15(14)19(24)22(2)21-18/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1
InChIKeyJHGCWAYOICPAOJ-CYBMUJFWSA-N
XLogP3.46
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509777
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone
CID 126799068
2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one
CID 30155535
3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one
CID 30155711
[(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-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
3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 8006440
[(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
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785222

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one (CID 25485169) is 2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one is C[C@@H]1CCN(C(=O)c2nn(C)c(=O)c3ccccc23)c2ccccc2S1.
What is the InChIKey of 2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one?
The InChIKey is JHGCWAYOICPAOJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-13-11-12-23(16-9-5-6-10-17(16)26-13)20(25)18-14-7-3-4-8-15(14)19(24)22(2)21-18/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one?
2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one has a molecular weight of 365.46 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one is sourced from PubChem (CID 25485169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).