6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C12H15NO2S — CID 105356162

IUPAC6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCCOc1cccc2c1NC(=O)C(C)CS2
InChIInChI=1S/C12H15NO2S/c1-3-15-9-5-4-6-10-11(9)13-12(14)8(2)7-16-10/h4-6,8H,3,7H2,1-2H3,(H,13,14)
InChIKeyZOAYQCKOQJTQBL-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.77
Rot. Bonds2

About 6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 105356162) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID105356162
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCCOc1cccc2c1NC(=O)C(C)CS2
InChIInChI=1S/C12H15NO2S/c1-3-15-9-5-4-6-10-11(9)13-12(14)8(2)7-16-10/h4-6,8H,3,7H2,1-2H3,(H,13,14)
InChIKeyZOAYQCKOQJTQBL-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile
CID 105356163
6-ethoxy-3-methyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 102783839
5-ethoxy-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine
CID 105356216
4,7-diethoxy-3-hydroxy-1,3-dihydroindol-2-one
CID 61361632
3-[(2-ethoxyphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79403765
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935435
5-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84619205
4-ethoxy-8-ethyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 114431954
9-hydroxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 115098262
5-ethoxy-N,N-dipropyl-3,4-dihydro-2H-thiochromen-3-amine
CID 10336715
5-ethoxy-N,N-dipropyl-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride
CID 10336714
1-(5-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylmethanamine
CID 84624640

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 105356162) is 6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CCOc1cccc2c1NC(=O)C(C)CS2.
What is the InChIKey of 6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is ZOAYQCKOQJTQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-3-15-9-5-4-6-10-11(9)13-12(14)8(2)7-16-10/h4-6,8H,3,7H2,1-2H3,(H,13,14).
What are the key properties of 6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 237.32 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 105356162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).