4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione

C14H14N2O4S — CID 66073922

IUPAC4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1sccc1C#CCCO
InChIInChI=1S/C14H14N2O4S/c1-9-13(19)15-11(18)8-16(9)14(20)12-10(5-7-21-12)4-2-3-6-17/h5,7,9,17H,3,6,8H2,1H3,(H,15,18,19)
InChIKeyJSQJVGYFCWPKQM-UHFFFAOYSA-N
MW306.34 g/mol
LogP-0.03
Rot. Bonds2

About 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione

4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione (PubChem CID 66073922) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione
PubChem CID66073922
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1sccc1C#CCCO
InChIInChI=1S/C14H14N2O4S/c1-9-13(19)15-11(18)8-16(9)14(20)12-10(5-7-21-12)4-2-3-6-17/h5,7,9,17H,3,6,8H2,1H3,(H,15,18,19)
InChIKeyJSQJVGYFCWPKQM-UHFFFAOYSA-N
XLogP-0.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione
CID 66073727
4-(3-aminothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66063821
(2-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63797281
[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 55238777
4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione
CID 66069410
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 102786923
(2,2-dimethylmorpholin-4-yl)-[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63798502
3-(4-hydroxybut-1-ynyl)-N-(3-methylcyclopentyl)thiophene-2-carboxamide
CID 114550678
N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002378
N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 64741832
3-(4-hydroxybut-1-ynyl)-N-[(1-methylcyclopropyl)methyl]thiophene-2-carboxamide
CID 114101672
3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide
CID 79360345

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione (CID 66073922) is 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)c1sccc1C#CCCO.
What is the InChIKey of 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione?
The InChIKey is JSQJVGYFCWPKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-9-13(19)15-11(18)8-16(9)14(20)12-10(5-7-21-12)4-2-3-6-17/h5,7,9,17H,3,6,8H2,1H3,(H,15,18,19).
What are the key properties of 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione?
4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione has a molecular weight of 306.34 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66073922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).