[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

C18H19N3O3S2 — CID 8535489

IUPAC[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCC(=O)c1cc(C)n(Cc2cccs2)c1C
InChIInChI=1S/C18H19N3O3S2/c1-4-15-17(26-20-19-15)18(23)24-10-16(22)14-8-11(2)21(12(14)3)9-13-6-5-7-25-13/h5-8H,4,9-10H2,1-3H3
InChIKeyUIUNNZRPSGIJSP-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.67
Rot. Bonds7

About [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (PubChem CID 8535489) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
PubChem CID8535489
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCC(=O)c1cc(C)n(Cc2cccs2)c1C
InChIInChI=1S/C18H19N3O3S2/c1-4-15-17(26-20-19-15)18(23)24-10-16(22)14-8-11(2)21(12(14)3)9-13-6-5-7-25-13/h5-8H,4,9-10H2,1-3H3
InChIKeyUIUNNZRPSGIJSP-UHFFFAOYSA-N
XLogP3.67
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535520
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696110
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2605965
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011058
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2079190
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18291600
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490880
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 7716962
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659559
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 30292311
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate
CID 4218033
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 2508883

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (CID 8535489) is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is CCc1nnsc1C(=O)OCC(=O)c1cc(C)n(Cc2cccs2)c1C.
What is the InChIKey of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The InChIKey is UIUNNZRPSGIJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-4-15-17(26-20-19-15)18(23)24-10-16(22)14-8-11(2)21(12(14)3)9-13-6-5-7-25-13/h5-8H,4,9-10H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 8535489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).