1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione

C23H33N3O3S — CID 60614245

IUPAC1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
SMILESCC(C)(C)C1CCc2sc(C(=O)N3CCN(CCN4C(=O)CCC4=O)CC3)cc2C1
InChIInChI=1S/C23H33N3O3S/c1-23(2,3)17-4-5-18-16(14-17)15-19(30-18)22(29)25-11-8-24(9-12-25)10-13-26-20(27)6-7-21(26)28/h15,17H,4-14H2,1-3H3
InChIKeyFIQIKOVPPYVJQS-UHFFFAOYSA-N
MW431.60 g/mol
LogP2.81
Rot. Bonds4

About 1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione

1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione (PubChem CID 60614245) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
PubChem CID60614245
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
SMILESCC(C)(C)C1CCc2sc(C(=O)N3CCN(CCN4C(=O)CCC4=O)CC3)cc2C1
InChIInChI=1S/C23H33N3O3S/c1-23(2,3)17-4-5-18-16(14-17)15-19(30-18)22(29)25-11-8-24(9-12-25)10-13-26-20(27)6-7-21(26)28/h15,17H,4-14H2,1-3H3
InChIKeyFIQIKOVPPYVJQS-UHFFFAOYSA-N
XLogP2.81
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione (CID 60614245) is 1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione is CC(C)(C)C1CCc2sc(C(=O)N3CCN(CCN4C(=O)CCC4=O)CC3)cc2C1.
What is the InChIKey of 1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is FIQIKOVPPYVJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-23(2,3)17-4-5-18-16(14-17)15-19(30-18)22(29)25-11-8-24(9-12-25)10-13-26-20(27)6-7-21(26)28/h15,17H,4-14H2,1-3H3.
What are the key properties of 1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 431.60 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 60614245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).