4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide

C16H24N2O4S — CID 94171292

IUPAC4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide
SMILESCCCc1c(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C16H24N2O4S/c1-5-6-13-14(11(3)19)10(2)17-15(13)16(20)18(4)12-7-8-23(21,22)9-12/h12,17H,5-9H2,1-4H3/t12-/m1/s1
InChIKeyDJOQDIAMYBGANY-GFCCVEGCSA-N
MW340.45 g/mol
LogP1.74
Rot. Bonds5

About 4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide (PubChem CID 94171292) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide
PubChem CID94171292
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide
SMILESCCCc1c(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C16H24N2O4S/c1-5-6-13-14(11(3)19)10(2)17-15(13)16(20)18(4)12-7-8-23(21,22)9-12/h12,17H,5-9H2,1-4H3/t12-/m1/s1
InChIKeyDJOQDIAMYBGANY-GFCCVEGCSA-N
XLogP1.74
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 46559038
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide
CID 47719707
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120655497
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 109106538
methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 52512547
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
CID 110763131
1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone
CID 94704671

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide (CID 94171292) is 4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide is CCCc1c(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide?
The InChIKey is DJOQDIAMYBGANY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-5-6-13-14(11(3)19)10(2)17-15(13)16(20)18(4)12-7-8-23(21,22)9-12/h12,17H,5-9H2,1-4H3/t12-/m1/s1.
What are the key properties of 4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 94171292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).