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

C21H21N5O2S — CID 2105421

IUPAC1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
InChIInChI=1S/C21H21N5O2S/c1-14-6-4-7-17(10-14)26-21(22-23-24-26)29-13-20(27)19-11-15(2)25(16(19)3)12-18-8-5-9-28-18/h4-11H,12-13H2,1-3H3
InChIKeyZOHFSEAGLLTEBW-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.01
Rot. Bonds7

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

1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2105421) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2105421
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
InChIInChI=1S/C21H21N5O2S/c1-14-6-4-7-17(10-14)26-21(22-23-24-26)29-13-20(27)19-11-15(2)25(16(19)3)12-18-8-5-9-28-18/h4-11H,12-13H2,1-3H3
InChIKeyZOHFSEAGLLTEBW-UHFFFAOYSA-N
XLogP4.01
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 2105421) is 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1.
What is the InChIKey of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is ZOHFSEAGLLTEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-14-6-4-7-17(10-14)26-21(22-23-24-26)29-13-20(27)19-11-15(2)25(16(19)3)12-18-8-5-9-28-18/h4-11H,12-13H2,1-3H3.
What are the key properties of 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 407.50 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2105421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).