2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C15H16BrNO3S — CID 114513727

IUPAC2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(CC(=O)c3sccc3Br)C(=O)C2C1
InChIInChI=1S/C15H16BrNO3S/c1-2-8-5-9-10(6-8)15(20)17(14(9)19)7-12(18)13-11(16)3-4-21-13/h3-4,8-10H,2,5-7H2,1H3
InChIKeyLVVHKFOAAPZNCU-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.11
Rot. Bonds4

About 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513727) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513727
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC Name2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(CC(=O)c3sccc3Br)C(=O)C2C1
InChIInChI=1S/C15H16BrNO3S/c1-2-8-5-9-10(6-8)15(20)17(14(9)19)7-12(18)13-11(16)3-4-21-13/h3-4,8-10H,2,5-7H2,1H3
InChIKeyLVVHKFOAAPZNCU-UHFFFAOYSA-N
XLogP3.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513727) is 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(CC(=O)c3sccc3Br)C(=O)C2C1.
What is the InChIKey of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is LVVHKFOAAPZNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c1-2-8-5-9-10(6-8)15(20)17(14(9)19)7-12(18)13-11(16)3-4-21-13/h3-4,8-10H,2,5-7H2,1H3.
What are the key properties of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 370.27 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).