2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

C20H22N2O2S — CID 51310857

IUPAC2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)C3Cc4ccccc4S3)CC2)c1
InChIInChI=1S/C20H22N2O2S/c1-24-17-7-4-6-16(14-17)21-9-11-22(12-10-21)20(23)19-13-15-5-2-3-8-18(15)25-19/h2-8,14,19H,9-13H2,1H3
InChIKeyKTRIQCUNQSHPMZ-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.06
Rot. Bonds3

About 2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 51310857) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID51310857
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)C3Cc4ccccc4S3)CC2)c1
InChIInChI=1S/C20H22N2O2S/c1-24-17-7-4-6-16(14-17)21-9-11-22(12-10-21)20(23)19-13-15-5-2-3-8-18(15)25-19/h2-8,14,19H,9-13H2,1H3
InChIKeyKTRIQCUNQSHPMZ-UHFFFAOYSA-N
XLogP3.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51318598
2,3-dihydro-1-benzothiophen-2-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 55486793
2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 3696212
(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 8550212
[4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone
CID 79206104
2,3-dihydro-1-benzothiophen-2-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550731
3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379074
(1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23306855
[(1S,3S)-3-aminocyclopentyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 124691079
(1S,2S,3S,4R)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27519473
1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 94670838
2-(1-adamantyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372321

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 51310857) is 2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)C3Cc4ccccc4S3)CC2)c1.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is KTRIQCUNQSHPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-24-17-7-4-6-16(14-17)21-9-11-22(12-10-21)20(23)19-13-15-5-2-3-8-18(15)25-19/h2-8,14,19H,9-13H2,1H3.
What are the key properties of 2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 354.48 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-2-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 51310857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).