butan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate

C17H19NO2S2 — CID 10903745

IUPACbutan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate
SMILESCCC(C)OC(=O)CC1Sc2sccc2Nc2ccccc21
InChIInChI=1S/C17H19NO2S2/c1-3-11(2)20-16(19)10-15-12-6-4-5-7-13(12)18-14-8-9-21-17(14)22-15/h4-9,11,15,18H,3,10H2,1-2H3
InChIKeySEDTZIUSDKQTPI-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.37
Rot. Bonds4

About butan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate

butan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate (PubChem CID 10903745) has the molecular formula C17H19NO2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is butan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate.

Molecular Properties

Compound Namebutan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate
PubChem CID10903745
Molecular FormulaC17H19NO2S2
Molecular Weight333.48 g/mol
Exact Mass333.09
IUPAC Namebutan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate
SMILESCCC(C)OC(=O)CC1Sc2sccc2Nc2ccccc21
InChIInChI=1S/C17H19NO2S2/c1-3-11(2)20-16(19)10-15-12-6-4-5-7-13(12)18-14-8-9-21-17(14)22-15/h4-9,11,15,18H,3,10H2,1-2H3
InChIKeySEDTZIUSDKQTPI-UHFFFAOYSA-N
XLogP5.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate?
The IUPAC name of butan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate (CID 10903745) is butan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate.
What is the SMILES notation for butan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate?
The canonical SMILES for butan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate is CCC(C)OC(=O)CC1Sc2sccc2Nc2ccccc21.
What is the InChIKey of butan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate?
The InChIKey is SEDTZIUSDKQTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S2/c1-3-11(2)20-16(19)10-15-12-6-4-5-7-13(12)18-14-8-9-21-17(14)22-15/h4-9,11,15,18H,3,10H2,1-2H3.
What are the key properties of butan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate?
butan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate has a molecular weight of 333.48 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate is sourced from PubChem (CID 10903745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).