(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone

C20H18ClFN2OS — CID 25398251

IUPAC(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)c1
InChIInChI=1S/C20H18ClFN2OS/c1-13-3-2-4-15(11-13)23-7-9-24(10-8-23)20(25)19-18(21)16-6-5-14(22)12-17(16)26-19/h2-6,11-12H,7-10H2,1H3
InChIKeyGUNMMBOKILUWKD-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.96
Rot. Bonds2

About (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone

(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 25398251) has the molecular formula C20H18ClFN2OS and a molecular weight of 388.90 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID25398251
Molecular FormulaC20H18ClFN2OS
Molecular Weight388.90 g/mol
Exact Mass388.08
IUPAC Name(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)c1
InChIInChI=1S/C20H18ClFN2OS/c1-13-3-2-4-15(11-13)23-7-9-24(10-8-23)20(25)19-18(21)16-6-5-14(22)12-17(16)26-19/h2-6,11-12H,7-10H2,1H3
InChIKeyGUNMMBOKILUWKD-UHFFFAOYSA-N
XLogP4.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 5141239
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 166335819
azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
CID 2426410
2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide
CID 55789096
azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
CID 693034
(3-chloro-6-methyl-1-benzothiophen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17250311
[4-(3-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113079249
ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
CID 2326599
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27163870
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 22196652
(3,4-difluorophenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 17465933
2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid
CID 59326709

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone (CID 25398251) is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)c1.
What is the InChIKey of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is GUNMMBOKILUWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2OS/c1-13-3-2-4-15(11-13)23-7-9-24(10-8-23)20(25)19-18(21)16-6-5-14(22)12-17(16)26-19/h2-6,11-12H,7-10H2,1H3.
What are the key properties of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 388.90 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 25398251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).