methyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate

C17H22N4O3S2 — CID 7798431

IUPACmethyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate
SMILESC=CCNc1nnc(SCC(=O)c2cc(C)n(CCC(=O)OC)c2C)s1
InChIInChI=1S/C17H22N4O3S2/c1-5-7-18-16-19-20-17(26-16)25-10-14(22)13-9-11(2)21(12(13)3)8-6-15(23)24-4/h5,9H,1,6-8,10H2,2-4H3,(H,18,19)
InChIKeyGRZYWHPCMLCDMG-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.09
Rot. Bonds10

About methyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate

methyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate (PubChem CID 7798431) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is methyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate
PubChem CID7798431
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Namemethyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate
SMILESC=CCNc1nnc(SCC(=O)c2cc(C)n(CCC(=O)OC)c2C)s1
InChIInChI=1S/C17H22N4O3S2/c1-5-7-18-16-19-20-17(26-16)25-10-14(22)13-9-11(2)21(12(13)3)8-6-15(23)24-4/h5,9H,1,6-8,10H2,2-4H3,(H,18,19)
InChIKeyGRZYWHPCMLCDMG-UHFFFAOYSA-N
XLogP3.09
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7737920
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-prop-2-enylpyrrol-3-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8910760
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 40682656
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-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4206384
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
methyl 3-[2,5-dimethyl-3-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]pyrrol-1-yl]propanoate
CID 7468692
methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate
CID 7786262
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3536113
1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7797556
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 16538829

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate?
The IUPAC name of 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) is methyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate?
The canonical SMILES for methyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate is C=CCNc1nnc(SCC(=O)c2cc(C)n(CCC(=O)OC)c2C)s1.
What is the InChIKey of methyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate?
The InChIKey is GRZYWHPCMLCDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-5-7-18-16-19-20-17(26-16)25-10-14(22)13-9-11(2)21(12(13)3)8-6-15(23)24-4/h5,9H,1,6-8,10H2,2-4H3,(H,18,19).
What are the key properties of methyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate?
methyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate has a molecular weight of 394.52 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate is sourced from PubChem (CID 7798431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).