2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C17H19N5O2S — CID 9467930

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnnn2C2CC2)c(C)n1Cc1ccco1
InChIInChI=1S/C17H19N5O2S/c1-11-8-15(12(2)21(11)9-14-4-3-7-24-14)16(23)10-25-17-18-19-20-22(17)13-5-6-13/h3-4,7-8,13H,5-6,9-10H2,1-2H3
InChIKeyFMNQKLOESOBXEA-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.04
Rot. Bonds7

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 9467930) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID9467930
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnnn2C2CC2)c(C)n1Cc1ccco1
InChIInChI=1S/C17H19N5O2S/c1-11-8-15(12(2)21(11)9-14-4-3-7-24-14)16(23)10-25-17-18-19-20-22(17)13-5-6-13/h3-4,7-8,13H,5-6,9-10H2,1-2H3
InChIKeyFMNQKLOESOBXEA-UHFFFAOYSA-N
XLogP3.04
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 9467930) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnnn2C2CC2)c(C)n1Cc1ccco1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is FMNQKLOESOBXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-11-8-15(12(2)21(11)9-14-4-3-7-24-14)16(23)10-25-17-18-19-20-22(17)13-5-6-13/h3-4,7-8,13H,5-6,9-10H2,1-2H3.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 357.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 9467930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).