methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

C23H22N4O4S2 — CID 27789974

IUPACmethyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc(NCc4ccco4)s3)c2C)cc1
InChIInChI=1S/C23H22N4O4S2/c1-14-11-19(15(2)27(14)17-8-6-16(7-9-17)21(29)30-3)20(28)13-32-23-26-25-22(33-23)24-12-18-5-4-10-31-18/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyFXJISXNAQWALNV-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.91
Rot. Bonds9

About methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 27789974) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID27789974
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Namemethyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc(NCc4ccco4)s3)c2C)cc1
InChIInChI=1S/C23H22N4O4S2/c1-14-11-19(15(2)27(14)17-8-6-16(7-9-17)21(29)30-3)20(28)13-32-23-26-25-22(33-23)24-12-18-5-4-10-31-18/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyFXJISXNAQWALNV-UHFFFAOYSA-N
XLogP4.91
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27790135
methyl 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 51289568
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 9380568
1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 26028027
1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27789058
methyl 4-[2,5-dimethyl-3-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4812109
methyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4817343
1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 31190780
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3563699
2-[[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 8542146
methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4819770
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4655885

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 27789974) is methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc(NCc4ccco4)s3)c2C)cc1.
What is the InChIKey of methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is FXJISXNAQWALNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-14-11-19(15(2)27(14)17-8-6-16(7-9-17)21(29)30-3)20(28)13-32-23-26-25-22(33-23)24-12-18-5-4-10-31-18/h4-11H,12-13H2,1-3H3,(H,24,25).
What are the key properties of methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 482.59 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 27789974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).