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

C22H20N2O4S — CID 16529815

IUPAC[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc2S1
InChIInChI=1S/C22H20N2O4S/c1-14-10-11-24(18-8-4-5-9-19(18)29-14)21(26)13-28-22(27)16-12-20(25)23-17-7-3-2-6-15(16)17/h2-9,12,14H,10-11,13H2,1H3,(H,23,25)
InChIKeyYXNBPXLRGLNADP-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.60
Rot. Bonds3

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

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 16529815) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID16529815
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc2S1
InChIInChI=1S/C22H20N2O4S/c1-14-10-11-24(18-8-4-5-9-19(18)29-14)21(26)13-28-22(27)16-12-20(25)23-17-7-3-2-6-15(16)17/h2-9,12,14H,10-11,13H2,1H3,(H,23,25)
InChIKeyYXNBPXLRGLNADP-UHFFFAOYSA-N
XLogP3.60
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (CID 16529815) is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is CC1CCN(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc2S1.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is YXNBPXLRGLNADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-14-10-11-24(18-8-4-5-9-19(18)29-14)21(26)13-28-22(27)16-12-20(25)23-17-7-3-2-6-15(16)17/h2-9,12,14H,10-11,13H2,1H3,(H,23,25).
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 3.60, 3 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] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 16529815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).