2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C19H23N5O3S — CID 4553244

IUPAC2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c1C
InChIInChI=1S/C19H23N5O3S/c1-12-9-17(14(3)23(12)13(2)10-27-4)18(26)11-28-19-20-21-22-24(19)15-5-7-16(25)8-6-15/h5-9,13,25H,10-11H2,1-4H3
InChIKeyWVUNHPCGQRMYGU-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.97
Rot. Bonds8

About 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 4553244) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID4553244
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c1C
InChIInChI=1S/C19H23N5O3S/c1-12-9-17(14(3)23(12)13(2)10-27-4)18(26)11-28-19-20-21-22-24(19)15-5-7-16(25)8-6-15/h5-9,13,25H,10-11H2,1-4H3
InChIKeyWVUNHPCGQRMYGU-UHFFFAOYSA-N
XLogP2.97
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 4553244) is 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone is COCC(C)n1c(C)cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c1C.
What is the InChIKey of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is WVUNHPCGQRMYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-12-9-17(14(3)23(12)13(2)10-27-4)18(26)11-28-19-20-21-22-24(19)15-5-7-16(25)8-6-15/h5-9,13,25H,10-11H2,1-4H3.
What are the key properties of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 401.49 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 4553244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).