2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid

C13H18N2O3S — CID 43521227

IUPAC2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid
SMILESCc1cc(C(=O)N2CCN(CC(=O)O)CC2)sc1C
InChIInChI=1S/C13H18N2O3S/c1-9-7-11(19-10(9)2)13(18)15-5-3-14(4-6-15)8-12(16)17/h7H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyRTEGJHVWHBLEQI-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.21
Rot. Bonds3

About 2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid

2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid (PubChem CID 43521227) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid
PubChem CID43521227
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid
SMILESCc1cc(C(=O)N2CCN(CC(=O)O)CC2)sc1C
InChIInChI=1S/C13H18N2O3S/c1-9-7-11(19-10(9)2)13(18)15-5-3-14(4-6-15)8-12(16)17/h7H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyRTEGJHVWHBLEQI-UHFFFAOYSA-N
XLogP1.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-one
CID 60656667
2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 65245687
2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid
CID 43521458
(4,5-dimethylthiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706841
2-[4-(4,5-dibromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62824462
3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63871552
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
[4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850364
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 120805049
2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 107674849
2-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899329

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid (CID 43521227) is 2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid is Cc1cc(C(=O)N2CCN(CC(=O)O)CC2)sc1C.
What is the InChIKey of 2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid?
The InChIKey is RTEGJHVWHBLEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9-7-11(19-10(9)2)13(18)15-5-3-14(4-6-15)8-12(16)17/h7H,3-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid?
2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid has a molecular weight of 282.36 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).