2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one

C20H22N4O3S — CID 56528943

IUPAC2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one
SMILESCCOc1ccccc1-n1nnnc1SC(CC)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H22N4O3S/c1-4-18(19(25)14-10-12-15(26-3)13-11-14)28-20-21-22-23-24(20)16-8-6-7-9-17(16)27-5-2/h6-13,18H,4-5H2,1-3H3
InChIKeyZZHCWDWALBLEFE-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.82
Rot. Bonds9

About 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one

2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one (PubChem CID 56528943) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one
PubChem CID56528943
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one
SMILESCCOc1ccccc1-n1nnnc1SC(CC)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H22N4O3S/c1-4-18(19(25)14-10-12-15(26-3)13-11-14)28-20-21-22-23-24(20)16-8-6-7-9-17(16)27-5-2/h6-13,18H,4-5H2,1-3H3
InChIKeyZZHCWDWALBLEFE-UHFFFAOYSA-N
XLogP3.82
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(4-methoxyphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7646996
N-carbamoyl-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 4579692
methyl 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]benzoate
CID 2614039
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234640
(2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8894003
(2R)-N-(3-acetylphenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2613776
1-(4-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 16560324
(2R)-N-(4-methoxyphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42108956
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylpropanamide
CID 46642387
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 43026065
(2S)-1-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7863785
(2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7459177

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one?
The IUPAC name of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one (CID 56528943) is 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one is CCOc1ccccc1-n1nnnc1SC(CC)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one?
The InChIKey is ZZHCWDWALBLEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-18(19(25)14-10-12-15(26-3)13-11-14)28-20-21-22-23-24(20)16-8-6-7-9-17(16)27-5-2/h6-13,18H,4-5H2,1-3H3.
What are the key properties of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one?
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one has a molecular weight of 398.49 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 56528943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).