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

C14H13NO2S2 — CID 10968283

IUPACmethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate
SMILESCOC(=O)CC1Sc2sccc2Nc2ccccc21
InChIInChI=1S/C14H13NO2S2/c1-17-13(16)8-12-9-4-2-3-5-10(9)15-11-6-7-18-14(11)19-12/h2-7,12,15H,8H2,1H3
InChIKeyFQKWYKDFMLEICG-UHFFFAOYSA-N
MW291.40 g/mol
LogP4.20
Rot. Bonds2

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

methyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate (PubChem CID 10968283) has the molecular formula C14H13NO2S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is methyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate
PubChem CID10968283
Molecular FormulaC14H13NO2S2
Molecular Weight291.40 g/mol
Exact Mass291.04
IUPAC Namemethyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate
SMILESCOC(=O)CC1Sc2sccc2Nc2ccccc21
InChIInChI=1S/C14H13NO2S2/c1-17-13(16)8-12-9-4-2-3-5-10(9)15-11-6-7-18-14(11)19-12/h2-7,12,15H,8H2,1H3
InChIKeyFQKWYKDFMLEICG-UHFFFAOYSA-N
XLogP4.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate?
The IUPAC name of methyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate (CID 10968283) is methyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate.
What is the SMILES notation for methyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate?
The canonical SMILES for methyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate is COC(=O)CC1Sc2sccc2Nc2ccccc21.
What is the InChIKey of methyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate?
The InChIKey is FQKWYKDFMLEICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S2/c1-17-13(16)8-12-9-4-2-3-5-10(9)15-11-6-7-18-14(11)19-12/h2-7,12,15H,8H2,1H3.
What are the key properties of methyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate?
methyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate has a molecular weight of 291.40 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate is sourced from PubChem (CID 10968283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).