1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone

C20H19N5O3S — CID 2084447

IUPAC1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H19N5O3S/c1-13-10-18(14(2)24(13)11-17-4-3-9-28-17)19(27)12-29-20-21-22-23-25(20)15-5-7-16(26)8-6-15/h3-10,26H,11-12H2,1-2H3
InChIKeyRLRMXHPBAHKRKT-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.40
Rot. Bonds7

About 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone

1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2084447) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2084447
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H19N5O3S/c1-13-10-18(14(2)24(13)11-17-4-3-9-28-17)19(27)12-29-20-21-22-23-25(20)15-5-7-16(26)8-6-15/h3-10,26H,11-12H2,1-2H3
InChIKeyRLRMXHPBAHKRKT-UHFFFAOYSA-N
XLogP3.40
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7416431
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3630948
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819863
1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 16539654
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4796840
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone
CID 112815341
2-(2-fluorophenyl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7484372
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 982828
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4261668
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 4821857
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16586905
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2122586

Frequently Asked Questions

What is the IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 2084447) is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1Cc1ccco1.
What is the InChIKey of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is RLRMXHPBAHKRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-13-10-18(14(2)24(13)11-17-4-3-9-28-17)19(27)12-29-20-21-22-23-25(20)15-5-7-16(26)8-6-15/h3-10,26H,11-12H2,1-2H3.
What are the key properties of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 409.47 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2084447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).