1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C19H24N4O2S3 — CID 43028741

IUPAC1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOCCNc1nnc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)s1
InChIInChI=1S/C19H24N4O2S3/c1-13-11-16(14(2)23(13)8-6-15-5-4-10-26-15)17(24)12-27-19-22-21-18(28-19)20-7-9-25-3/h4-5,10-11H,6-9,12H2,1-3H3,(H,20,21)
InChIKeyPSTNIZZNWXCUKF-UHFFFAOYSA-N
MW436.63 g/mol
LogP4.29
Rot. Bonds11

About 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 43028741) has the molecular formula C19H24N4O2S3 and a molecular weight of 436.63 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID43028741
Molecular FormulaC19H24N4O2S3
Molecular Weight436.63 g/mol
Exact Mass436.11
IUPAC Name1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOCCNc1nnc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)s1
InChIInChI=1S/C19H24N4O2S3/c1-13-11-16(14(2)23(13)8-6-15-5-4-10-26-15)17(24)12-27-19-22-21-18(28-19)20-7-9-25-3/h4-5,10-11H,6-9,12H2,1-3H3,(H,20,21)
InChIKeyPSTNIZZNWXCUKF-UHFFFAOYSA-N
XLogP4.29
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7965216
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4819848
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 7681129
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 4819732
1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 41147502
6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 24572514
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 16538829
methyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate
CID 7798431
1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 31190780
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24559247
2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 31903926
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 40682656

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 43028741) is 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COCCNc1nnc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)s1.
What is the InChIKey of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is PSTNIZZNWXCUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S3/c1-13-11-16(14(2)23(13)8-6-15-5-4-10-26-15)17(24)12-27-19-22-21-18(28-19)20-7-9-25-3/h4-5,10-11H,6-9,12H2,1-3H3,(H,20,21).
What are the key properties of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 436.63 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 43028741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).