[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C18H21BrN2OS2 — CID 18114925

IUPAC[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2c1CCCC2)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C18H21BrN2OS2/c19-17-6-5-13(24-17)11-20-7-9-21(10-8-20)18(22)15-12-23-16-4-2-1-3-14(15)16/h5-6,12H,1-4,7-11H2
InChIKeyTVJQCWMCCRGCLR-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.41
Rot. Bonds3

About [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 18114925) has the molecular formula C18H21BrN2OS2 and a molecular weight of 425.42 g/mol. Its IUPAC name is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID18114925
Molecular FormulaC18H21BrN2OS2
Molecular Weight425.42 g/mol
Exact Mass424.03
IUPAC Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2c1CCCC2)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C18H21BrN2OS2/c19-17-6-5-13(24-17)11-20-7-9-21(10-8-20)18(22)15-12-23-16-4-2-1-3-14(15)16/h5-6,12H,1-4,7-11H2
InChIKeyTVJQCWMCCRGCLR-UHFFFAOYSA-N
XLogP4.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 55359553
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 8624033
[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16570175
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51177009
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 78808845
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-chloro-2-fluorophenyl)methanone
CID 55415388
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 9100176
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 51177001
(3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832810
1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
CID 60707967
(1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832814

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 18114925) is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is O=C(c1csc2c1CCCC2)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is TVJQCWMCCRGCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2OS2/c19-17-6-5-13(24-17)11-20-7-9-21(10-8-20)18(22)15-12-23-16-4-2-1-3-14(15)16/h5-6,12H,1-4,7-11H2.
What are the key properties of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 425.42 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 18114925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).