[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C22H23NO5S — CID 47007517

IUPAC[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2ccc3c(c2)OCCCO3)c2ccccc2S1
InChIInChI=1S/C22H23NO5S/c1-15-9-10-23(17-5-2-3-6-20(17)29-15)21(24)14-28-22(25)16-7-8-18-19(13-16)27-12-4-11-26-18/h2-3,5-8,13,15H,4,9-12,14H2,1H3
InChIKeyPDUCZIFKFJIPNJ-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.92
Rot. Bonds3

About [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 47007517) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID47007517
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2ccc3c(c2)OCCCO3)c2ccccc2S1
InChIInChI=1S/C22H23NO5S/c1-15-9-10-23(17-5-2-3-6-20(17)29-15)21(24)14-28-22(25)16-7-8-18-19(13-16)27-12-4-11-26-18/h2-3,5-8,13,15H,4,9-12,14H2,1H3
InChIKeyPDUCZIFKFJIPNJ-UHFFFAOYSA-N
XLogP3.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 47007517) is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is CC1CCN(C(=O)COC(=O)c2ccc3c(c2)OCCCO3)c2ccccc2S1.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is PDUCZIFKFJIPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-15-9-10-23(17-5-2-3-6-20(17)29-15)21(24)14-28-22(25)16-7-8-18-19(13-16)27-12-4-11-26-18/h2-3,5-8,13,15H,4,9-12,14H2,1H3.
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 47007517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).