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

C15H15NO2S2 — CID 11077610

IUPACethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate
SMILESCCOC(=O)CC1Sc2sccc2Nc2ccccc21
InChIInChI=1S/C15H15NO2S2/c1-2-18-14(17)9-13-10-5-3-4-6-11(10)16-12-7-8-19-15(12)20-13/h3-8,13,16H,2,9H2,1H3
InChIKeyAVBBRSOOJWHHCR-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.59
Rot. Bonds3

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

ethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate (PubChem CID 11077610) has the molecular formula C15H15NO2S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is ethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate
PubChem CID11077610
Molecular FormulaC15H15NO2S2
Molecular Weight305.42 g/mol
Exact Mass305.05
IUPAC Nameethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate
SMILESCCOC(=O)CC1Sc2sccc2Nc2ccccc21
InChIInChI=1S/C15H15NO2S2/c1-2-18-14(17)9-13-10-5-3-4-6-11(10)16-12-7-8-19-15(12)20-13/h3-8,13,16H,2,9H2,1H3
InChIKeyAVBBRSOOJWHHCR-UHFFFAOYSA-N
XLogP4.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate?
The IUPAC name of ethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate (CID 11077610) is ethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate?
The canonical SMILES for ethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate is CCOC(=O)CC1Sc2sccc2Nc2ccccc21.
What is the InChIKey of ethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate?
The InChIKey is AVBBRSOOJWHHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S2/c1-2-18-14(17)9-13-10-5-3-4-6-11(10)16-12-7-8-19-15(12)20-13/h3-8,13,16H,2,9H2,1H3.
What are the key properties of ethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate?
ethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate has a molecular weight of 305.42 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate is sourced from PubChem (CID 11077610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).