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

C18H23NO4S — CID 56808989

IUPAC[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate
SMILESCC1CCN(C(=O)COC(=O)CC2CCCO2)c2ccccc2S1
InChIInChI=1S/C18H23NO4S/c1-13-8-9-19(15-6-2-3-7-16(15)24-13)17(20)12-23-18(21)11-14-5-4-10-22-14/h2-3,6-7,13-14H,4-5,8-12H2,1H3
InChIKeyPFDQAWUUHSTGBC-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.02
Rot. Bonds4

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

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate (PubChem CID 56808989) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate
PubChem CID56808989
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate
SMILESCC1CCN(C(=O)COC(=O)CC2CCCO2)c2ccccc2S1
InChIInChI=1S/C18H23NO4S/c1-13-8-9-19(15-6-2-3-7-16(15)24-13)17(20)12-23-18(21)11-14-5-4-10-22-14/h2-3,6-7,13-14H,4-5,8-12H2,1H3
InChIKeyPFDQAWUUHSTGBC-UHFFFAOYSA-N
XLogP3.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
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-(oxolan-2-yl)acetate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate (CID 56808989) is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate is CC1CCN(C(=O)COC(=O)CC2CCCO2)c2ccccc2S1.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate?
The InChIKey is PFDQAWUUHSTGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-13-8-9-19(15-6-2-3-7-16(15)24-13)17(20)12-23-18(21)11-14-5-4-10-22-14/h2-3,6-7,13-14H,4-5,8-12H2,1H3.
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate?
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate has a molecular weight of 349.45 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 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-(oxolan-2-yl)acetate is sourced from PubChem (CID 56808989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).