2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone

C18H21N3O3S — CID 14868698

IUPAC2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone
SMILESCCN1c2ccccc2N(C(=O)CN(C)C)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H21N3O3S/c1-4-20-14-9-5-6-10-15(14)21(18(22)13-19(2)3)16-11-7-8-12-17(16)25(20,23)24/h5-12H,4,13H2,1-3H3
InChIKeyIPBNUZKCLNYUMD-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.44
Rot. Bonds3

About 2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone

2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone (PubChem CID 14868698) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone
PubChem CID14868698
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone
SMILESCCN1c2ccccc2N(C(=O)CN(C)C)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H21N3O3S/c1-4-20-14-9-5-6-10-15(14)21(18(22)13-19(2)3)16-11-7-8-12-17(16)25(20,23)24/h5-12H,4,13H2,1-3H3
InChIKeyIPBNUZKCLNYUMD-UHFFFAOYSA-N
XLogP2.44
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone?
The IUPAC name of 2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone (CID 14868698) is 2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone?
The canonical SMILES for 2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone is CCN1c2ccccc2N(C(=O)CN(C)C)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone?
The InChIKey is IPBNUZKCLNYUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-4-20-14-9-5-6-10-15(14)21(18(22)13-19(2)3)16-11-7-8-12-17(16)25(20,23)24/h5-12H,4,13H2,1-3H3.
What are the key properties of 2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone?
2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone has a molecular weight of 359.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone is sourced from PubChem (CID 14868698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).