1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane

C16H24N2S — CID 79224356

IUPAC1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(CC2Cc3ccccc3S2)CCCN1
InChIInChI=1S/C16H24N2S/c1-2-14-11-18(9-5-8-17-14)12-15-10-13-6-3-4-7-16(13)19-15/h3-4,6-7,14-15,17H,2,5,8-12H2,1H3
InChIKeyMKRWJCFVARJFGZ-UHFFFAOYSA-N
MW276.45 g/mol
LogP2.78
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane (PubChem CID 79224356) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane
PubChem CID79224356
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(CC2Cc3ccccc3S2)CCCN1
InChIInChI=1S/C16H24N2S/c1-2-14-11-18(9-5-8-17-14)12-15-10-13-6-3-4-7-16(13)19-15/h3-4,6-7,14-15,17H,2,5,8-12H2,1H3
InChIKeyMKRWJCFVARJFGZ-UHFFFAOYSA-N
XLogP2.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperidine
CID 18545992
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane
CID 79319950
3-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperazine
CID 79223714
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane
CID 79315028
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3-dimethylpiperazine
CID 79224349
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943759
1-(cyclopropylmethyl)-3-ethyl-1,4-diazepane
CID 64872296
4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane
CID 79312215
1-(cyclobutylmethyl)-3-ethyl-1,4-diazepane
CID 64942557
1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane
CID 116790827
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperidin-4-ol
CID 79227966

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane (CID 79224356) is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane is CCC1CN(CC2Cc3ccccc3S2)CCCN1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane?
The InChIKey is MKRWJCFVARJFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-2-14-11-18(9-5-8-17-14)12-15-10-13-6-3-4-7-16(13)19-15/h3-4,6-7,14-15,17H,2,5,8-12H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane?
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane has a molecular weight of 276.45 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane is sourced from PubChem (CID 79224356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).