N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide

C18H22N2O3S — CID 94018334

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
SMILESCc1cccc(-n2c(C)cc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C18H22N2O3S/c1-12-5-4-6-16(9-12)20-13(2)10-17(14(20)3)18(21)19-15-7-8-24(22,23)11-15/h4-6,9-10,15H,7-8,11H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyYMWFQSPWIDFSFO-HNNXBMFYSA-N
MW346.45 g/mol
LogP2.32
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide (PubChem CID 94018334) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
PubChem CID94018334
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
SMILESCc1cccc(-n2c(C)cc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C18H22N2O3S/c1-12-5-4-6-16(9-12)20-13(2)10-17(14(20)3)18(21)19-15-7-8-24(22,23)11-15/h4-6,9-10,15H,7-8,11H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyYMWFQSPWIDFSFO-HNNXBMFYSA-N
XLogP2.32
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 42949159
N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691263
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2997768
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 41337965
2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
CID 62073959
N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185972
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 94006282
2,5-dimethyl-1-(3-methylphenyl)-N-(4-methylphenyl)pyrrole-3-carboxamide
CID 2423054
1-(3-bromophenyl)-2,5-dimethyl-N-piperidin-4-ylpyrrole-3-carboxamide
CID 119389561
2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 110673351

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide (CID 94018334) is N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide is Cc1cccc(-n2c(C)cc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2C)c1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide?
The InChIKey is YMWFQSPWIDFSFO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12-5-4-6-16(9-12)20-13(2)10-17(14(20)3)18(21)19-15-7-8-24(22,23)11-15/h4-6,9-10,15H,7-8,11H2,1-3H3,(H,19,21)/t15-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 94018334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).