N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C20H27N3O3S2 — CID 56521315

IUPACN-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2CS(=O)(=O)CC2N2CCCC2)c(C)n1Cc1cccs1
InChIInChI=1S/C20H27N3O3S2/c1-14-10-17(15(2)23(14)11-16-6-5-9-27-16)20(24)21-18-12-28(25,26)13-19(18)22-7-3-4-8-22/h5-6,9-10,18-19H,3-4,7-8,11-13H2,1-2H3,(H,21,24)
InChIKeyOEXKCHWXYAOISX-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.21
Rot. Bonds5

About N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 56521315) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID56521315
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC NameN-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2CS(=O)(=O)CC2N2CCCC2)c(C)n1Cc1cccs1
InChIInChI=1S/C20H27N3O3S2/c1-14-10-17(15(2)23(14)11-16-6-5-9-27-16)20(24)21-18-12-28(25,26)13-19(18)22-7-3-4-8-22/h5-6,9-10,18-19H,3-4,7-8,11-13H2,1-2H3,(H,21,24)
InChIKeyOEXKCHWXYAOISX-UHFFFAOYSA-N
XLogP2.21
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2102349
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CID 3241329
2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide
CID 17483813
US9670157, 20 2,5-Dimethyl-1-thiophen-2-ylmethyl-1H-pyrrole-3-carboxylic acid4-amidomethyl-benzylamide
CID 90281198
2-(3-acetyl-2-methyl-5-phenyl-1-pyrrolyl)-N-(thiophen-2-ylmethyl)acetamide
CID 3242546
US9670157, 37 2,5-Dimethyl-1-(2-thiophen-3-yl-thiazol-4-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-benzylamide
CID 86290301
US9670157, 26 2,5-Dimethyl-1-[2-(2-thienyl)-thiazol-4-ylmethyl]-1H-pyrrole-3-carboxylic acid 4-aminomethyl-benzylamide
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(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 17406052
3-(2,5-dimethylpyrrol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
CID 71891107
N-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 8565517
2,5-dimethyl-N-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 2742289
2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 56521315) is N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)NC2CS(=O)(=O)CC2N2CCCC2)c(C)n1Cc1cccs1.
What is the InChIKey of N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is OEXKCHWXYAOISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-14-10-17(15(2)23(14)11-16-6-5-9-27-16)20(24)21-18-12-28(25,26)13-19(18)22-7-3-4-8-22/h5-6,9-10,18-19H,3-4,7-8,11-13H2,1-2H3,(H,21,24).
What are the key properties of N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 56521315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).