methyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate

C20H26N4O3S — CID 7666041

IUPACmethyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c1C
InChIInChI=1S/C20H26N4O3S/c1-12-10-16(13(2)23(12)9-8-18(26)27-3)17(25)11-28-20-22-21-19(14-4-5-14)24(20)15-6-7-15/h10,14-15H,4-9,11H2,1-3H3
InChIKeyHPIYFBVHHSHPHY-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.45
Rot. Bonds9

About methyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate

methyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate (PubChem CID 7666041) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
PubChem CID7666041
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Namemethyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c1C
InChIInChI=1S/C20H26N4O3S/c1-12-10-16(13(2)23(12)9-8-18(26)27-3)17(25)11-28-20-22-21-19(14-4-5-14)24(20)15-6-7-15/h10,14-15H,4-9,11H2,1-3H3
InChIKeyHPIYFBVHHSHPHY-UHFFFAOYSA-N
XLogP3.45
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 7665354
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate
CID 7786262
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 38668899
methyl 3-[2,5-dimethyl-3-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]pyrrol-1-yl]propanoate
CID 7468692
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 30665324
methyl 3-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7737920
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 27622570
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 16560381
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8723164
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41138225
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515214

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate (CID 7666041) is methyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate is COC(=O)CCn1c(C)cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c1C.
What is the InChIKey of methyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
The InChIKey is HPIYFBVHHSHPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-12-10-16(13(2)23(12)9-8-18(26)27-3)17(25)11-28-20-22-21-19(14-4-5-14)24(20)15-6-7-15/h10,14-15H,4-9,11H2,1-3H3.
What are the key properties of methyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
methyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate has a molecular weight of 402.52 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate is sourced from PubChem (CID 7666041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).