N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide

C20H24N4O2S2 — CID 78903928

IUPACN'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide
SMILESCc1csc(C/C(N)=N/OCC(=O)c2cc(C)n(CCc3cccs3)c2C)n1
InChIInChI=1S/C20H24N4O2S2/c1-13-12-28-20(22-13)10-19(21)23-26-11-18(25)17-9-14(2)24(15(17)3)7-6-16-5-4-8-27-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H2,21,23)
InChIKeySZQMICSSERZUFF-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.89
Rot. Bonds9

About N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide

N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide (PubChem CID 78903928) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide.

Molecular Properties

Compound NameN'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide
PubChem CID78903928
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC NameN'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide
SMILESCc1csc(C/C(N)=N/OCC(=O)c2cc(C)n(CCc3cccs3)c2C)n1
InChIInChI=1S/C20H24N4O2S2/c1-13-12-28-20(22-13)10-19(21)23-26-11-18(25)17-9-14(2)24(15(17)3)7-6-16-5-4-8-27-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H2,21,23)
InChIKeySZQMICSSERZUFF-UHFFFAOYSA-N
XLogP3.89
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide
CID 55501090
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-phenylacetate
CID 55372429
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46512043
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] furan-3-carboxylate
CID 46648617
[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-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 16560195
7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 8536228
2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 31903926
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-methylurea
CID 53498545
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594545
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 7542431
2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 24607236

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide?
The IUPAC name of N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide (CID 78903928) is N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide.
What is the SMILES notation for N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide?
The canonical SMILES for N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide is Cc1csc(C/C(N)=N/OCC(=O)c2cc(C)n(CCc3cccs3)c2C)n1.
What is the InChIKey of N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide?
The InChIKey is SZQMICSSERZUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-13-12-28-20(22-13)10-19(21)23-26-11-18(25)17-9-14(2)24(15(17)3)7-6-16-5-4-8-27-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H2,21,23).
What are the key properties of N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide?
N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide has a molecular weight of 416.57 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide is sourced from PubChem (CID 78903928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).