4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one

C17H18N4OS2 — CID 7877758

IUPAC4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one
SMILESCc1ccc(C)c(-n2nnnc2SCCCC(=O)c2cccs2)c1
InChIInChI=1S/C17H18N4OS2/c1-12-7-8-13(2)14(11-12)21-17(18-19-20-21)24-10-3-5-15(22)16-6-4-9-23-16/h4,6-9,11H,3,5,10H2,1-2H3
InChIKeyNMYGVLPQEFZYDA-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.10
Rot. Bonds7

About 4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one

4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one (PubChem CID 7877758) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one
PubChem CID7877758
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one
SMILESCc1ccc(C)c(-n2nnnc2SCCCC(=O)c2cccs2)c1
InChIInChI=1S/C17H18N4OS2/c1-12-7-8-13(2)14(11-12)21-17(18-19-20-21)24-10-3-5-15(22)16-6-4-9-23-16/h4,6-9,11H,3,5,10H2,1-2H3
InChIKeyNMYGVLPQEFZYDA-UHFFFAOYSA-N
XLogP4.10
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-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

2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7877747
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 71692721
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491312
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566870
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980798
1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4879213
1-(4-acetylpiperazin-1-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2388605
1-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]tetrazole
CID 7878057
4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
CID 110931313
N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide
CID 7877856
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile
CID 18777070

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one (CID 7877758) is 4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one is Cc1ccc(C)c(-n2nnnc2SCCCC(=O)c2cccs2)c1.
What is the InChIKey of 4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one?
The InChIKey is NMYGVLPQEFZYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-12-7-8-13(2)14(11-12)21-17(18-19-20-21)24-10-3-5-15(22)16-6-4-9-23-16/h4,6-9,11H,3,5,10H2,1-2H3.
What are the key properties of 4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one?
4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one has a molecular weight of 358.49 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 7877758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).