1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone

C19H26N2O3S2 — CID 18094455

IUPAC1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone
SMILESCc1ccsc1CN(C)CC(=O)c1cc(C)n(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C19H26N2O3S2/c1-13-5-7-25-19(13)11-20(4)10-18(22)17-9-14(2)21(15(17)3)16-6-8-26(23,24)12-16/h5,7,9,16H,6,8,10-12H2,1-4H3
InChIKeyCCDJFAJEPMIZTL-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.15
Rot. Bonds6

About 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone

1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone (PubChem CID 18094455) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone.

Molecular Properties

Compound Name1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone
PubChem CID18094455
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Name1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone
SMILESCc1ccsc1CN(C)CC(=O)c1cc(C)n(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C19H26N2O3S2/c1-13-5-7-25-19(13)11-20(4)10-18(22)17-9-14(2)21(15(17)3)16-6-8-26(23,24)12-16/h5,7,9,16H,6,8,10-12H2,1-4H3
InChIKeyCCDJFAJEPMIZTL-UHFFFAOYSA-N
XLogP3.15
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone?
The IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone (CID 18094455) is 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone.
What is the SMILES notation for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone?
The canonical SMILES for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone is Cc1ccsc1CN(C)CC(=O)c1cc(C)n(C2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone?
The InChIKey is CCDJFAJEPMIZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c1-13-5-7-25-19(13)11-20(4)10-18(22)17-9-14(2)21(15(17)3)16-6-8-26(23,24)12-16/h5,7,9,16H,6,8,10-12H2,1-4H3.
What are the key properties of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone?
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone has a molecular weight of 394.56 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanone is sourced from PubChem (CID 18094455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).