2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone

C19H18N4O4S — CID 43811910

IUPAC2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnnn2-c2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C19H18N4O4S/c1-12(24)13-4-6-14(7-5-13)23-19(20-21-22-23)28-11-17(25)16-10-15(26-2)8-9-18(16)27-3/h4-10H,11H2,1-3H3
InChIKeyVMXAJJJMLFLEFJ-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.86
Rot. Bonds8

About 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone

2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone (PubChem CID 43811910) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
PubChem CID43811910
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnnn2-c2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C19H18N4O4S/c1-12(24)13-4-6-14(7-5-13)23-19(20-21-22-23)28-11-17(25)16-10-15(26-2)8-9-18(16)27-3/h4-10H,11H2,1-3H3
InChIKeyVMXAJJJMLFLEFJ-UHFFFAOYSA-N
XLogP2.86
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 649108
1-(2,5-dimethoxyphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7628851
1-(5-fluoro-2-methoxyphenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561633
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 7661551
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082
1-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 7863721
1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 4882191
1-[4-methoxy-3-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone
CID 7713627
5-chloro-2-methoxy-N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 16539064
1-(4-fluorophenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 35396036
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7576906
1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987961

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone (CID 43811910) is 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone is COc1ccc(OC)c(C(=O)CSc2nnnn2-c2ccc(C(C)=O)cc2)c1.
What is the InChIKey of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone?
The InChIKey is VMXAJJJMLFLEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-12(24)13-4-6-14(7-5-13)23-19(20-21-22-23)28-11-17(25)16-10-15(26-2)8-9-18(16)27-3/h4-10H,11H2,1-3H3.
What are the key properties of 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone?
2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone has a molecular weight of 398.44 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 43811910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).