1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C14H17N3OS2 — CID 2507482

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)s1
InChIInChI=1S/C14H17N3OS2/c1-8-6-12(9(2)17(8)11-4-5-11)13(18)7-19-14-16-15-10(3)20-14/h6,11H,4-5,7H2,1-3H3
InChIKeyWZNWRZQLPLCMCH-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.57
Rot. Bonds5

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 2507482) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID2507482
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)s1
InChIInChI=1S/C14H17N3OS2/c1-8-6-12(9(2)17(8)11-4-5-11)13(18)7-19-14-16-15-10(3)20-14/h6,11H,4-5,7H2,1-3H3
InChIKeyWZNWRZQLPLCMCH-UHFFFAOYSA-N
XLogP3.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8229332
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2200749
4-[2,5-Dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2507342
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2532010
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8633655
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2630303
2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-2-oxoethyl diethylcarbamodithioate
CID 2133019
1-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2501631
3-Tert-butyl-7-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 2541854
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4688298
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8349938
1-(1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-((5-methyl-1,3,4-thiadiazol-2-yl)thio)ethanone
CID 984027

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 2507482) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)s1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is WZNWRZQLPLCMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-8-6-12(9(2)17(8)11-4-5-11)13(18)7-19-14-16-15-10(3)20-14/h6,11H,4-5,7H2,1-3H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 307.44 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2507482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).