5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

C14H20N2O3S — CID 117202376

IUPAC5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCOc1ccc2c(c1)C(CN1CCNCC1)CS2(=O)=O
InChIInChI=1S/C14H20N2O3S/c1-19-12-2-3-14-13(8-12)11(10-20(14,17)18)9-16-6-4-15-5-7-16/h2-3,8,11,15H,4-7,9-10H2,1H3
InChIKeyNSDWYSJGTWUAJR-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.47
Rot. Bonds3

About 5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 117202376) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID117202376
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCOc1ccc2c(c1)C(CN1CCNCC1)CS2(=O)=O
InChIInChI=1S/C14H20N2O3S/c1-19-12-2-3-14-13(8-12)11(10-20(14,17)18)9-16-6-4-15-5-7-16/h2-3,8,11,15H,4-7,9-10H2,1H3
InChIKeyNSDWYSJGTWUAJR-UHFFFAOYSA-N
XLogP0.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1H-indole
CID 115004341
(3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102736
(3R)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102581
1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol
CID 117202372
3-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 117203387
2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117202370
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1-[(2,5-dimethoxyphenyl)sulfanylmethyl]piperazine
CID 117033913
(4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
CID 155089073
5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde
CID 117340822
1-[(2-chloro-4-methoxyphenyl)methyl]piperazine
CID 5037695
6-methoxy-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 117202376) is 5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is COc1ccc2c(c1)C(CN1CCNCC1)CS2(=O)=O.
What is the InChIKey of 5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is NSDWYSJGTWUAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-19-12-2-3-14-13(8-12)11(10-20(14,17)18)9-16-6-4-15-5-7-16/h2-3,8,11,15H,4-7,9-10H2,1H3.
What are the key properties of 5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 296.39 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(piperazin-1-ylmethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117202376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).