2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid

C14H18N2O4S — CID 95358156

IUPAC2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid
SMILESCCc1cc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)O)sc1C
InChIInChI=1S/C14H18N2O4S/c1-3-9-6-11(21-8(9)2)14(20)16-5-4-15-13(19)10(16)7-12(17)18/h6,10H,3-5,7H2,1-2H3,(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyBSKLRQIMGLAJRU-JTQLQIEISA-N
MW310.38 g/mol
LogP1.03
Rot. Bonds4

About 2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid

2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 95358156) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID95358156
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid
SMILESCCc1cc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)O)sc1C
InChIInChI=1S/C14H18N2O4S/c1-3-9-6-11(21-8(9)2)14(20)16-5-4-15-13(19)10(16)7-12(17)18/h6,10H,3-5,7H2,1-2H3,(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyBSKLRQIMGLAJRU-JTQLQIEISA-N
XLogP1.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 62032405
2-[1-(4-ethyl-5-methylthiophene-2-carbonyl)piperidin-2-yl]acetic acid
CID 61009393
3-ethyl-4-(4-ethyl-5-methylthiophene-2-carbonyl)piperazine-2,6-dione
CID 66068906
2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 103790399
2-[1-(2-hydroxy-5-methylbenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62034046
2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62033494
4-(2,5-dimethylthiophene-3-carbonyl)-3-ethylpiperazin-2-one
CID 63601701
2-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 115596375
2-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 62033684
2-[1-(4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62032410
2-[1-(furan-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 62034409
ethyl 2-[(2R)-1-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 42590001

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid (CID 95358156) is 2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid is CCc1cc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)O)sc1C.
What is the InChIKey of 2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is BSKLRQIMGLAJRU-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-3-9-6-11(21-8(9)2)14(20)16-5-4-15-13(19)10(16)7-12(17)18/h6,10H,3-5,7H2,1-2H3,(H,15,19)(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 310.38 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 95358156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).