1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane

C14H17BrN2S2 — CID 3668606

IUPAC1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESBrc1ccc(C(c2cccs2)N2CCCNCC2)s1
InChIInChI=1S/C14H17BrN2S2/c15-13-5-4-12(19-13)14(11-3-1-10-18-11)17-8-2-6-16-7-9-17/h1,3-5,10,14,16H,2,6-9H2
InChIKeyBYGMGZQXZGBJBW-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.96
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane

1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane (PubChem CID 3668606) has the molecular formula C14H17BrN2S2 and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
PubChem CID3668606
Molecular FormulaC14H17BrN2S2
Molecular Weight357.34 g/mol
Exact Mass356.00
IUPAC Name1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESBrc1ccc(C(c2cccs2)N2CCCNCC2)s1
InChIInChI=1S/C14H17BrN2S2/c15-13-5-4-12(19-13)14(11-3-1-10-18-11)17-8-2-6-16-7-9-17/h1,3-5,10,14,16H,2,6-9H2
InChIKeyBYGMGZQXZGBJBW-UHFFFAOYSA-N
XLogP3.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine
CID 171276105
1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane
CID 3695697
1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3800936
1-[(R)-(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]piperazine
CID 92754745
1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 5096887
1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
CID 3767577
1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperazine
CID 3611704
1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3756282
1-[(5-bromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]piperazine
CID 5196811
1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171281047
2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171286564
1-[(R)-(3,4-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171283652

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane (CID 3668606) is 1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane is Brc1ccc(C(c2cccs2)N2CCCNCC2)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane?
The InChIKey is BYGMGZQXZGBJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S2/c15-13-5-4-12(19-13)14(11-3-1-10-18-11)17-8-2-6-16-7-9-17/h1,3-5,10,14,16H,2,6-9H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane?
1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane has a molecular weight of 357.34 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3668606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).