2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione

C20H19N3O4S — CID 9476773

IUPAC2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione
SMILESO=C(CN1C(=O)Cc2ccccc2C1=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H19N3O4S/c24-17-12-14-4-1-2-5-15(14)19(26)23(17)13-18(25)21-7-9-22(10-8-21)20(27)16-6-3-11-28-16/h1-6,11H,7-10,12-13H2
InChIKeyQDCCXQQKQGKRRP-UHFFFAOYSA-N
MW397.46 g/mol
LogP1.26
Rot. Bonds3

About 2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione

2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione (PubChem CID 9476773) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione
PubChem CID9476773
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione
SMILESO=C(CN1C(=O)Cc2ccccc2C1=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H19N3O4S/c24-17-12-14-4-1-2-5-15(14)19(26)23(17)13-18(25)21-7-9-22(10-8-21)20(27)16-6-3-11-28-16/h1-6,11H,7-10,12-13H2
InChIKeyQDCCXQQKQGKRRP-UHFFFAOYSA-N
XLogP1.26
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 9032718
2-(2-morpholin-4-yl-2-oxoethyl)-4H-isoquinoline-1,3-dione
CID 17449767
2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 9330923
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9271198
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9272079
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-(1,3-dioxoisoindol-2-yl)-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetamide
CID 108551988
2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9152719
(5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione
CID 41215552
1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 9022754

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione (CID 9476773) is 2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione is O=C(CN1C(=O)Cc2ccccc2C1=O)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is QDCCXQQKQGKRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-17-12-14-4-1-2-5-15(14)19(26)23(17)13-18(25)21-7-9-22(10-8-21)20(27)16-6-3-11-28-16/h1-6,11H,7-10,12-13H2.
What are the key properties of 2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione?
2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 397.46 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9476773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).