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

C20H20N4O3S — CID 55374149

IUPAC[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
SMILESCC1CCN(C(=O)COC(=O)Cn2nnc3ccccc32)c2ccccc2S1
InChIInChI=1S/C20H20N4O3S/c1-14-10-11-23(17-8-4-5-9-18(17)28-14)19(25)13-27-20(26)12-24-16-7-3-2-6-15(16)21-22-24/h2-9,14H,10-13H2,1H3
InChIKeyYUEILVQPHKMNMF-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.89
Rot. Bonds4

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

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate (PubChem CID 55374149) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
PubChem CID55374149
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
SMILESCC1CCN(C(=O)COC(=O)Cn2nnc3ccccc32)c2ccccc2S1
InChIInChI=1S/C20H20N4O3S/c1-14-10-11-23(17-8-4-5-9-18(17)28-14)19(25)13-27-20(26)12-24-16-7-3-2-6-15(16)21-22-24/h2-9,14H,10-13H2,1H3
InChIKeyYUEILVQPHKMNMF-UHFFFAOYSA-N
XLogP2.89
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 26502077
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23737677
3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 8006440
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400450
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 43035223
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate
CID 56808989
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
2-(2-methylbenzimidazol-1-yl)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 7755537
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764213
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55481101

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate (CID 55374149) is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate is CC1CCN(C(=O)COC(=O)Cn2nnc3ccccc32)c2ccccc2S1.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The InChIKey is YUEILVQPHKMNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-14-10-11-23(17-8-4-5-9-18(17)28-14)19(25)13-27-20(26)12-24-16-7-3-2-6-15(16)21-22-24/h2-9,14H,10-13H2,1H3.
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate has a molecular weight of 396.47 g/mol, XLogP of 2.89, 4 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] 2-(benzotriazol-1-yl)acetate is sourced from PubChem (CID 55374149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).