[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone

C20H20ClFN2O2S2 — CID 31280944

IUPAC[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
SMILESCOCc1c(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)sc2cccc(F)c12
InChIInChI=1S/C20H20ClFN2O2S2/c1-26-12-14-18-15(22)3-2-4-16(18)28-19(14)20(25)24-9-7-23(8-10-24)11-13-5-6-17(21)27-13/h2-6H,7-12H2,1H3
InChIKeyGPQQBGZAKMSSMR-UHFFFAOYSA-N
MW438.98 g/mol
LogP4.86
Rot. Bonds5

About [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone

[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone (PubChem CID 31280944) has the molecular formula C20H20ClFN2O2S2 and a molecular weight of 438.98 g/mol. Its IUPAC name is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
PubChem CID31280944
Molecular FormulaC20H20ClFN2O2S2
Molecular Weight438.98 g/mol
Exact Mass438.06
IUPAC Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
SMILESCOCc1c(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)sc2cccc(F)c12
InChIInChI=1S/C20H20ClFN2O2S2/c1-26-12-14-18-15(22)3-2-4-16(18)28-19(14)20(25)24-9-7-23(8-10-24)11-13-5-6-17(21)27-13/h2-6H,7-12H2,1H3
InChIKeyGPQQBGZAKMSSMR-UHFFFAOYSA-N
XLogP4.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 55474342
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503
[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 17482771
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78811502
N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide
CID 55564650
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24539423
1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55950598
[1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone
CID 78836684
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 120658024
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576963
(3R)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686191

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
The IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone (CID 31280944) is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
The canonical SMILES for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone is COCc1c(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)sc2cccc(F)c12.
What is the InChIKey of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
The InChIKey is GPQQBGZAKMSSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2S2/c1-26-12-14-18-15(22)3-2-4-16(18)28-19(14)20(25)24-9-7-23(8-10-24)11-13-5-6-17(21)27-13/h2-6H,7-12H2,1H3.
What are the key properties of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone has a molecular weight of 438.98 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 31280944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).