4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione

C14H15N3O3S — CID 66069410

IUPAC4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1sccc1C#CCN
InChIInChI=1S/C14H15N3O3S/c1-14(2)13(20)16-10(18)8-17(14)12(19)11-9(4-3-6-15)5-7-21-11/h5,7H,6,8,15H2,1-2H3,(H,16,18,20)
InChIKeyBNPCDCZCPYLKRW-UHFFFAOYSA-N
MW305.36 g/mol
LogP-0.06
Rot. Bonds1

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

4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66069410) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID66069410
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1sccc1C#CCN
InChIInChI=1S/C14H15N3O3S/c1-14(2)13(20)16-10(18)8-17(14)12(19)11-9(4-3-6-15)5-7-21-11/h5,7H,6,8,15H2,1-2H3,(H,16,18,20)
InChIKeyBNPCDCZCPYLKRW-UHFFFAOYSA-N
XLogP-0.06
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 5-0.06
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione (CID 66069410) is 4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1C(=O)c1sccc1C#CCN.
What is the InChIKey of 4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is BNPCDCZCPYLKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-14(2)13(20)16-10(18)8-17(14)12(19)11-9(4-3-6-15)5-7-21-11/h5,7H,6,8,15H2,1-2H3,(H,16,18,20).
What are the key properties of 4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione?
4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 305.36 g/mol, XLogP of -0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66069410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).