1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone

C19H16N4OS2 — CID 24521045

IUPAC1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccccc1-n1nnnc1SCC(=O)c1sc2ccccc2c1C
InChIInChI=1S/C19H16N4OS2/c1-12-7-3-5-9-15(12)23-19(20-21-22-23)25-11-16(24)18-13(2)14-8-4-6-10-17(14)26-18/h3-10H,11H2,1-2H3
InChIKeyNXPWVMLWXOLAGS-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.47
Rot. Bonds5

About 1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 24521045) has the molecular formula C19H16N4OS2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID24521045
Molecular FormulaC19H16N4OS2
Molecular Weight380.50 g/mol
Exact Mass380.08
IUPAC Name1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccccc1-n1nnnc1SCC(=O)c1sc2ccccc2c1C
InChIInChI=1S/C19H16N4OS2/c1-12-7-3-5-9-15(12)23-19(20-21-22-23)25-11-16(24)18-13(2)14-8-4-6-10-17(14)26-18/h3-10H,11H2,1-2H3
InChIKeyNXPWVMLWXOLAGS-UHFFFAOYSA-N
XLogP4.47
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4043984
N-benzyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2420493
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 17399832
4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 56733859
N-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]acetamide
CID 17394512
1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7646516
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7647417
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N',N'-diphenylacetohydrazide
CID 3369531
1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30967494
N-(3,5-dimethylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5137050
N-ethyl-3-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 3678773
1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24579581

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 24521045) is 1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccccc1-n1nnnc1SCC(=O)c1sc2ccccc2c1C.
What is the InChIKey of 1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is NXPWVMLWXOLAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS2/c1-12-7-3-5-9-15(12)23-19(20-21-22-23)25-11-16(24)18-13(2)14-8-4-6-10-17(14)26-18/h3-10H,11H2,1-2H3.
What are the key properties of 1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 380.50 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 24521045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).