2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone

C20H19N5O2S — CID 2689745

IUPAC2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C20H19N5O2S/c1-12-8-9-18(27-3)16(10-12)25-20(22-23-24-25)28-11-17(26)19-13(2)21-15-7-5-4-6-14(15)19/h4-10,21H,11H2,1-3H3
InChIKeyOTEMEUDSBJCJIK-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.74
Rot. Bonds6

About 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone

2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 2689745) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone
PubChem CID2689745
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C20H19N5O2S/c1-12-8-9-18(27-3)16(10-12)25-20(22-23-24-25)28-11-17(26)19-13(2)21-15-7-5-4-6-14(15)19/h4-10,21H,11H2,1-3H3
InChIKeyOTEMEUDSBJCJIK-UHFFFAOYSA-N
XLogP3.74
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-methyl-1H-indol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 722189
1-(2,5-dimethoxyphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7628851
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 2595136
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 2468080
6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2473036
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 7856074
N-(2-bromophenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2609156
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 3432568
methyl 2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2609126
1-[2-(difluoromethoxy)-5-methylphenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 16536022
N-(2-methoxyethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2608749
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2609141

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone (CID 2689745) is 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone is COc1ccc(C)cc1-n1nnnc1SCC(=O)c1c(C)[nH]c2ccccc12.
What is the InChIKey of 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is OTEMEUDSBJCJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-12-8-9-18(27-3)16(10-12)25-20(22-23-24-25)28-11-17(26)19-13(2)21-15-7-5-4-6-14(15)19/h4-10,21H,11H2,1-3H3.
What are the key properties of 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone?
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 393.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 2689745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).