2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid

C14H18N2O4S — CID 43638765

IUPAC2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C2CS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C14H18N2O4S/c17-14(18)9-15-5-7-16(8-6-15)12-10-21(19,20)13-4-2-1-3-11(12)13/h1-4,12H,5-10H2,(H,17,18)
InChIKeyXIVOKAWYUYBMCD-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.22
Rot. Bonds3

About 2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid

2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid (PubChem CID 43638765) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid
PubChem CID43638765
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C2CS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C14H18N2O4S/c17-14(18)9-15-5-7-16(8-6-15)12-10-21(19,20)13-4-2-1-3-11(12)13/h1-4,12H,5-10H2,(H,17,18)
InChIKeyXIVOKAWYUYBMCD-UHFFFAOYSA-N
XLogP0.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-chlorophenyl)piperidin-1-yl]acetic acid
CID 82131899
sodium;2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;1,1-dioxo-1,2-benzothiazol-2-id-3-one
CID 159748786
2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]acetic acid
CID 56701450
(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 94848528
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid
CID 61129701
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-1-phenylethanone
CID 2814694
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol
CID 66057899
2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid
CID 12901798
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine
CID 65430575
3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 66033894

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid (CID 43638765) is 2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C2CS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid?
The InChIKey is XIVOKAWYUYBMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-14(18)9-15-5-7-16(8-6-15)12-10-21(19,20)13-4-2-1-3-11(12)13/h1-4,12H,5-10H2,(H,17,18).
What are the key properties of 2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid?
2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid has a molecular weight of 310.38 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 43638765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).