methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid

C21H18F3N5O7S — CID 155856875

IUPACmethyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CN1Cc2c(C(=O)Nc3ccccn3)ncn2-c2ccccc2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5O5S.C2HF3O2/c1-29-17(25)11-23-10-14-18(19(26)22-16-8-4-5-9-20-16)21-12-24(14)13-6-2-3-7-15(13)30(23,27)28;3-2(4,5)1(6)7/h2-9,12H,10-11H2,1H3,(H,20,22,26);(H,6,7)
InChIKeySVYVXTBBJAZOTQ-UHFFFAOYSA-N
MW541.46 g/mol
LogP1.83
Rot. Bonds4

About methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid

methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 155856875) has the molecular formula C21H18F3N5O7S and a molecular weight of 541.46 g/mol. Its IUPAC name is methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID155856875
Molecular FormulaC21H18F3N5O7S
Molecular Weight541.46 g/mol
Exact Mass541.09
IUPAC Namemethyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CN1Cc2c(C(=O)Nc3ccccn3)ncn2-c2ccccc2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5O5S.C2HF3O2/c1-29-17(25)11-23-10-14-18(19(26)22-16-8-4-5-9-20-16)21-12-24(14)13-6-2-3-7-15(13)30(23,27)28;3-2(4,5)1(6)7/h2-9,12H,10-11H2,1H3,(H,20,22,26);(H,6,7)
InChIKeySVYVXTBBJAZOTQ-UHFFFAOYSA-N
XLogP1.83
TPSA160.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid (CID 155856875) is methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid is COC(=O)CN1Cc2c(C(=O)Nc3ccccn3)ncn2-c2ccccc2S1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is SVYVXTBBJAZOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5S.C2HF3O2/c1-29-17(25)11-23-10-14-18(19(26)22-16-8-4-5-9-20-16)21-12-24(14)13-6-2-3-7-15(13)30(23,27)28;3-2(4,5)1(6)7/h2-9,12H,10-11H2,1H3,(H,20,22,26);(H,6,7).
What are the key properties of methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 541.46 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).