[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C22H21N3O4S — CID 16509777

IUPAC[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c2ccccc2S1
InChIInChI=1S/C22H21N3O4S/c1-14-11-12-25(17-9-5-6-10-18(17)30-14)19(26)13-29-22(28)20-15-7-3-4-8-16(15)21(27)24(2)23-20/h3-10,14H,11-13H2,1-2H3
InChIKeyJSSUMZJSVGYNOC-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.01
Rot. Bonds3

About [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 16509777) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID16509777
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c2ccccc2S1
InChIInChI=1S/C22H21N3O4S/c1-14-11-12-25(17-9-5-6-10-18(17)30-14)19(26)13-29-22(28)20-15-7-3-4-8-16(15)21(27)24(2)23-20/h3-10,14H,11-13H2,1-2H3
InChIKeyJSSUMZJSVGYNOC-UHFFFAOYSA-N
XLogP3.01
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one
CID 25485169
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785222
[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-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529815
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methylbenzoate
CID 16522799
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523905
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873397
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724499
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483415
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483416

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 16509777) is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is CC1CCN(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c2ccccc2S1.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is JSSUMZJSVGYNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-14-11-12-25(17-9-5-6-10-18(17)30-14)19(26)13-29-22(28)20-15-7-3-4-8-16(15)21(27)24(2)23-20/h3-10,14H,11-13H2,1-2H3.
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 16509777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).