N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide

C12H18N2O3S — CID 110691263

IUPACN-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCS(=O)(=O)C2)c(C)n1C
InChIInChI=1S/C12H18N2O3S/c1-8-6-11(9(2)14(8)3)12(15)13-10-4-5-18(16,17)7-10/h6,10H,4-5,7H2,1-3H3,(H,13,15)
InChIKeyBHWQPEYKLBIMHN-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.56
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide (PubChem CID 110691263) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide
PubChem CID110691263
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCS(=O)(=O)C2)c(C)n1C
InChIInChI=1S/C12H18N2O3S/c1-8-6-11(9(2)14(8)3)12(15)13-10-4-5-18(16,17)7-10/h6,10H,4-5,7H2,1-3H3,(H,13,15)
InChIKeyBHWQPEYKLBIMHN-UHFFFAOYSA-N
XLogP0.56
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691228
N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 94550055
N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 94018334
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 42949159
5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide
CID 102704893
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 41337965
N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
CID 95273962
2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
CID 62073959
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
5-amino-N-(1,1-dioxothiolan-3-yl)-2-methylpyridine-3-carboxamide
CID 54917004
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide
CID 107020744

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide (CID 110691263) is N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NC2CCS(=O)(=O)C2)c(C)n1C.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide?
The InChIKey is BHWQPEYKLBIMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8-6-11(9(2)14(8)3)12(15)13-10-4-5-18(16,17)7-10/h6,10H,4-5,7H2,1-3H3,(H,13,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide has a molecular weight of 270.35 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 110691263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).