methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate

C22H25N3O7S — CID 3000016

IUPACmethyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1C
InChIInChI=1S/C22H25N3O7S/c1-10-16(21(27)31-7)11(2)23-17(10)18(26)12(3)33-22-25-24-20(32-22)13-8-14(28-4)19(30-6)15(9-13)29-5/h8-9,12,23H,1-7H3
InChIKeyFUMDZMBSPVWEAQ-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.86
Rot. Bonds9

About methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 3000016) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
PubChem CID3000016
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Namemethyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1C
InChIInChI=1S/C22H25N3O7S/c1-10-16(21(27)31-7)11(2)23-17(10)18(26)12(3)33-22-25-24-20(32-22)13-8-14(28-4)19(30-6)15(9-13)29-5/h8-9,12,23H,1-7H3
InChIKeyFUMDZMBSPVWEAQ-UHFFFAOYSA-N
XLogP3.86
TPSA125.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7562566
methyl 2,4-dimethyl-5-[(2S)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7683128
methyl 2,4-dimethyl-5-[(2R)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 135881173
1-(4-chlorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 16560250
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 8881046
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 8973621
methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18775862
(2R)-N-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7458502
(2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2407427
N-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 16536683
2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7857401
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one
CID 56528927

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate (CID 3000016) is methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is FUMDZMBSPVWEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-10-16(21(27)31-7)11(2)23-17(10)18(26)12(3)33-22-25-24-20(32-22)13-8-14(28-4)19(30-6)15(9-13)29-5/h8-9,12,23H,1-7H3.
What are the key properties of methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3000016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).