3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one

C18H21N3O3S — CID 14868697

IUPAC3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one
SMILESCN(C)CCC(=O)N1c2ccccc2N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H21N3O3S/c1-19(2)13-12-18(22)21-15-9-5-4-8-14(15)20(3)25(23,24)17-11-7-6-10-16(17)21/h4-11H,12-13H2,1-3H3
InChIKeyDGEKMKWXJJYBPY-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.44
Rot. Bonds3

About 3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one

3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one (PubChem CID 14868697) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one
PubChem CID14868697
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one
SMILESCN(C)CCC(=O)N1c2ccccc2N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H21N3O3S/c1-19(2)13-12-18(22)21-15-9-5-4-8-14(15)20(3)25(23,24)17-11-7-6-10-16(17)21/h4-11H,12-13H2,1-3H3
InChIKeyDGEKMKWXJJYBPY-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 3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one?
The IUPAC name of 3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one (CID 14868697) is 3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one is CN(C)CCC(=O)N1c2ccccc2N(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of 3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one?
The InChIKey is DGEKMKWXJJYBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-19(2)13-12-18(22)21-15-9-5-4-8-14(15)20(3)25(23,24)17-11-7-6-10-16(17)21/h4-11H,12-13H2,1-3H3.
What are the key properties of 3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one?
3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one 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 3-(dimethylamino)-1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-one is sourced from PubChem (CID 14868697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).