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

C19H23N3O3S — CID 55665601

IUPAC[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2cn[nH]c2C(C)C)c2ccccc2S1
InChIInChI=1S/C19H23N3O3S/c1-12(2)18-14(10-20-21-18)19(24)25-11-17(23)22-9-8-13(3)26-16-7-5-4-6-15(16)22/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyWTQZRKGQFHYHIZ-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.61
Rot. Bonds4

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

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate (PubChem CID 55665601) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
PubChem CID55665601
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2cn[nH]c2C(C)C)c2ccccc2S1
InChIInChI=1S/C19H23N3O3S/c1-12(2)18-14(10-20-21-18)19(24)25-11-17(23)22-9-8-13(3)26-16-7-5-4-6-15(16)22/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyWTQZRKGQFHYHIZ-UHFFFAOYSA-N
XLogP3.61
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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-[(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] 2-[(R)-methylsulfinyl]benzoate
CID 11927316
[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] 2-oxo-1H-quinoline-4-carboxylate
CID 16529815
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 46627584
[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-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55393174
[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] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate (CID 55665601) is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate is CC1CCN(C(=O)COC(=O)c2cn[nH]c2C(C)C)c2ccccc2S1.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
The InChIKey is WTQZRKGQFHYHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-12(2)18-14(10-20-21-18)19(24)25-11-17(23)22-9-8-13(3)26-16-7-5-4-6-15(16)22/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,20,21).
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate has a molecular weight of 373.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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] 5-propan-2-yl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 55665601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).