1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone

C16H17N5O2S — CID 31118656

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccccc1-n1nnnc1SCC(=O)c1cc(C)[nH]c1C
InChIInChI=1S/C16H17N5O2S/c1-10-8-12(11(2)17-10)14(22)9-24-16-18-19-20-21(16)13-6-4-5-7-15(13)23-3/h4-8,17H,9H2,1-3H3
InChIKeyGYOYVQIXKPESNZ-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.59
Rot. Bonds6

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 31118656) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID31118656
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccccc1-n1nnnc1SCC(=O)c1cc(C)[nH]c1C
InChIInChI=1S/C16H17N5O2S/c1-10-8-12(11(2)17-10)14(22)9-24-16-18-19-20-21(16)13-6-4-5-7-15(13)23-3/h4-8,17H,9H2,1-3H3
InChIKeyGYOYVQIXKPESNZ-UHFFFAOYSA-N
XLogP2.59
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 31118656) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is COc1ccccc1-n1nnnc1SCC(=O)c1cc(C)[nH]c1C.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is GYOYVQIXKPESNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-10-8-12(11(2)17-10)14(22)9-24-16-18-19-20-21(16)13-6-4-5-7-15(13)23-3/h4-8,17H,9H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 343.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 31118656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).