1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone

C20H19N3OS2 — CID 51112965

IUPAC1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone
SMILESCC1CCN(C(=O)CSc2nncc3ccccc23)c2ccccc2S1
InChIInChI=1S/C20H19N3OS2/c1-14-10-11-23(17-8-4-5-9-18(17)26-14)19(24)13-25-20-16-7-3-2-6-15(16)12-21-22-20/h2-9,12,14H,10-11,13H2,1H3
InChIKeyRGGIPGHVDWZNOS-UHFFFAOYSA-N
MW381.53 g/mol
LogP4.64
Rot. Bonds3

About 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone (PubChem CID 51112965) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone.

Molecular Properties

Compound Name1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone
PubChem CID51112965
Molecular FormulaC20H19N3OS2
Molecular Weight381.53 g/mol
Exact Mass381.10
IUPAC Name1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone
SMILESCC1CCN(C(=O)CSc2nncc3ccccc23)c2ccccc2S1
InChIInChI=1S/C20H19N3OS2/c1-14-10-11-23(17-8-4-5-9-18(17)26-14)19(24)13-25-20-16-7-3-2-6-15(16)12-21-22-20/h2-9,12,14H,10-11,13H2,1H3
InChIKeyRGGIPGHVDWZNOS-UHFFFAOYSA-N
XLogP4.64
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7474265
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 51245329
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41291760
1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone
CID 134027362
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 41293005
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 9461298
2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 99792720
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 9407673
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 7876748
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] carbamimidothioate
CID 36521926
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7897750
2-(2,5-dichlorophenyl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 7870455

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone?
The IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone (CID 51112965) is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone.
What is the SMILES notation for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone?
The canonical SMILES for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone is CC1CCN(C(=O)CSc2nncc3ccccc23)c2ccccc2S1.
What is the InChIKey of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone?
The InChIKey is RGGIPGHVDWZNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-14-10-11-23(17-8-4-5-9-18(17)26-14)19(24)13-25-20-16-7-3-2-6-15(16)12-21-22-20/h2-9,12,14H,10-11,13H2,1H3.
What are the key properties of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone?
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone has a molecular weight of 381.53 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone is sourced from PubChem (CID 51112965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).