1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone

C20H25N3O3S — CID 51125929

IUPAC1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone
SMILESCc1cc(C(=O)CN2C=Nc3ccccc3S2(=O)=O)c(C)n1CCC(C)C
InChIInChI=1S/C20H25N3O3S/c1-14(2)9-10-23-15(3)11-17(16(23)4)19(24)12-22-13-21-18-7-5-6-8-20(18)27(22,25)26/h5-8,11,13-14H,9-10,12H2,1-4H3
InChIKeyPLEVTUJTNDMTFH-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.70
Rot. Bonds6

About 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone

1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone (PubChem CID 51125929) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone
PubChem CID51125929
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone
SMILESCc1cc(C(=O)CN2C=Nc3ccccc3S2(=O)=O)c(C)n1CCC(C)C
InChIInChI=1S/C20H25N3O3S/c1-14(2)9-10-23-15(3)11-17(16(23)4)19(24)12-22-13-21-18-7-5-6-8-20(18)27(22,25)26/h5-8,11,13-14H,9-10,12H2,1-4H3
InChIKeyPLEVTUJTNDMTFH-UHFFFAOYSA-N
XLogP3.70
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone (CID 51125929) is 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone is Cc1cc(C(=O)CN2C=Nc3ccccc3S2(=O)=O)c(C)n1CCC(C)C.
What is the InChIKey of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone?
The InChIKey is PLEVTUJTNDMTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-14(2)9-10-23-15(3)11-17(16(23)4)19(24)12-22-13-21-18-7-5-6-8-20(18)27(22,25)26/h5-8,11,13-14H,9-10,12H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone?
1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone has a molecular weight of 387.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone is sourced from PubChem (CID 51125929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).