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

C14H20N4O2S2 — CID 4688298

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2nnc(N)s2)c1C
InChIInChI=1S/C14H20N4O2S2/c1-8-5-11(10(3)18(8)9(2)6-20-4)12(19)7-21-14-17-16-13(15)22-14/h5,9H,6-7H2,1-4H3,(H2,15,16)
InChIKeyMAMRNDKHIIHTEX-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.72
Rot. Bonds7

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 4688298) has the molecular formula C14H20N4O2S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID4688298
Molecular FormulaC14H20N4O2S2
Molecular Weight340.47 g/mol
Exact Mass340.10
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2nnc(N)s2)c1C
InChIInChI=1S/C14H20N4O2S2/c1-8-5-11(10(3)18(8)9(2)6-20-4)12(19)7-21-14-17-16-13(15)22-14/h5,9H,6-7H2,1-4H3,(H2,15,16)
InChIKeyMAMRNDKHIIHTEX-UHFFFAOYSA-N
XLogP2.72
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
2-[[5-(Benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 2084585
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2200749
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2507482
4-[3-[2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2535416
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 2998364
2-[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3648937
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4021154
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4880179
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8633655
2-(1-Cyclopentyltetrazol-5-yl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9207980
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2630303

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 4688298) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone is COCC(C)n1c(C)cc(C(=O)CSc2nnc(N)s2)c1C.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is MAMRNDKHIIHTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S2/c1-8-5-11(10(3)18(8)9(2)6-20-4)12(19)7-21-14-17-16-13(15)22-14/h5,9H,6-7H2,1-4H3,(H2,15,16).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 340.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 4688298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).