2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine

C13H17N5S2 — CID 79226936

IUPAC2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine
SMILESCNCCn1nnnc1SCC1CSc2ccccc21
InChIInChI=1S/C13H17N5S2/c1-14-6-7-18-13(15-16-17-18)20-9-10-8-19-12-5-3-2-4-11(10)12/h2-5,10,14H,6-9H2,1H3
InChIKeyDKVRPQJWXASNPX-UHFFFAOYSA-N
MW307.45 g/mol
LogP1.87
Rot. Bonds6

About 2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine

2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine (PubChem CID 79226936) has the molecular formula C13H17N5S2 and a molecular weight of 307.45 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine
PubChem CID79226936
Molecular FormulaC13H17N5S2
Molecular Weight307.45 g/mol
Exact Mass307.09
IUPAC Name2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine
SMILESCNCCn1nnnc1SCC1CSc2ccccc21
InChIInChI=1S/C13H17N5S2/c1-14-6-7-18-13(15-16-17-18)20-9-10-8-19-12-5-3-2-4-11(10)12/h2-5,10,14H,6-9H2,1H3
InChIKeyDKVRPQJWXASNPX-UHFFFAOYSA-N
XLogP1.87
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.45
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 79220798
2-[5-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine
CID 116524165
2-(5-cycloheptylsulfanyltetrazol-1-yl)-N-methylethanamine
CID 82923934
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methyl-1,3-thiazole
CID 79325639
2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine
CID 77104131
N-methyl-2-[5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]tetrazol-1-yl]ethanamine
CID 103015642
2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine
CID 105375397
3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline
CID 79221647
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone
CID 79226538
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine
CID 79326328
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 51088766
1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol
CID 81135186

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine (CID 79226936) is 2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine is CNCCn1nnnc1SCC1CSc2ccccc21.
What is the InChIKey of 2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine?
The InChIKey is DKVRPQJWXASNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S2/c1-14-6-7-18-13(15-16-17-18)20-9-10-8-19-12-5-3-2-4-11(10)12/h2-5,10,14H,6-9H2,1H3.
What are the key properties of 2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine?
2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine has a molecular weight of 307.45 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine is sourced from PubChem (CID 79226936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).