3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione

C16H22N2O2S — CID 64969658

IUPAC3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(C2CCCc3sccc32)C1=O
InChIInChI=1S/C16H22N2O2S/c1-3-10(2)15-16(20)18(9-14(19)17-15)12-5-4-6-13-11(12)7-8-21-13/h7-8,10,12,15H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyZDQXKYJXNWNTTM-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.50
Rot. Bonds3

About 3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione

3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione (PubChem CID 64969658) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione
PubChem CID64969658
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(C2CCCc3sccc32)C1=O
InChIInChI=1S/C16H22N2O2S/c1-3-10(2)15-16(20)18(9-14(19)17-15)12-5-4-6-13-11(12)7-8-21-13/h7-8,10,12,15H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyZDQXKYJXNWNTTM-UHFFFAOYSA-N
XLogP2.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione (CID 64969658) is 3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione is CCC(C)C1NC(=O)CN(C2CCCc3sccc32)C1=O.
What is the InChIKey of 3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione?
The InChIKey is ZDQXKYJXNWNTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-10(2)15-16(20)18(9-14(19)17-15)12-5-4-6-13-11(12)7-8-21-13/h7-8,10,12,15H,3-6,9H2,1-2H3,(H,17,19).
What are the key properties of 3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione?
3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione has a molecular weight of 306.43 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione is sourced from PubChem (CID 64969658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).