1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate

C15H15N5O2S — CID 75441902

IUPAC1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate
SMILESCC(OC(=O)CSc1nnnn1C)c1cnc2ccccc2c1
InChIInChI=1S/C15H15N5O2S/c1-10(12-7-11-5-3-4-6-13(11)16-8-12)22-14(21)9-23-15-17-18-19-20(15)2/h3-8,10H,9H2,1-2H3
InChIKeyNYNMTTMNJDIRET-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.15
Rot. Bonds5

About 1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate

1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate (PubChem CID 75441902) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate.

Molecular Properties

Compound Name1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate
PubChem CID75441902
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Name1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate
SMILESCC(OC(=O)CSc1nnnn1C)c1cnc2ccccc2c1
InChIInChI=1S/C15H15N5O2S/c1-10(12-7-11-5-3-4-6-13(11)16-8-12)22-14(21)9-23-15-17-18-19-20(15)2/h3-8,10H,9H2,1-2H3
InChIKeyNYNMTTMNJDIRET-UHFFFAOYSA-N
XLogP2.15
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate?
The IUPAC name of 1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate (CID 75441902) is 1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate.
What is the SMILES notation for 1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate?
The canonical SMILES for 1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate is CC(OC(=O)CSc1nnnn1C)c1cnc2ccccc2c1.
What is the InChIKey of 1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate?
The InChIKey is NYNMTTMNJDIRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-10(12-7-11-5-3-4-6-13(11)16-8-12)22-14(21)9-23-15-17-18-19-20(15)2/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate?
1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate has a molecular weight of 329.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-3-ylethyl 2-(1-methyltetrazol-5-yl)sulfanylacetate is sourced from PubChem (CID 75441902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).