N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide

C17H21N3O3S — CID 42958266

IUPACN-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)c(C)n1-c1ccccn1
InChIInChI=1S/C17H21N3O3S/c1-12-10-15(13(2)20(12)16-6-4-5-8-18-16)17(21)19(3)14-7-9-24(22,23)11-14/h4-6,8,10,14H,7,9,11H2,1-3H3
InChIKeyJVQGRYBUCWFVKL-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.75
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide (PubChem CID 42958266) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
PubChem CID42958266
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)c(C)n1-c1ccccn1
InChIInChI=1S/C17H21N3O3S/c1-12-10-15(13(2)20(12)16-6-4-5-8-18-16)17(21)19(3)14-7-9-24(22,23)11-14/h4-6,8,10,14H,7,9,11H2,1-3H3
InChIKeyJVQGRYBUCWFVKL-UHFFFAOYSA-N
XLogP1.75
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,5-trimethyl-1-phenylpyrrole-3-carboxamide
CID 37249177
N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 42925003
2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid
CID 122067279
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 4605115
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
CID 110763131
N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105380416
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 94018219
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 94018218
3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 126766676
2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 24679523

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide (CID 42958266) is N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide is Cc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)c(C)n1-c1ccccn1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
The InChIKey is JVQGRYBUCWFVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-10-15(13(2)20(12)16-6-4-5-8-18-16)17(21)19(3)14-7-9-24(22,23)11-14/h4-6,8,10,14H,7,9,11H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethyl-1-pyridin-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 42958266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).