4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one

C13H17Cl2NOS — CID 114083062

IUPAC4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCC(C)CC1NC(=O)CC1(C)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H17Cl2NOS/c1-7(2)4-9-13(3,6-11(17)16-9)8-5-10(14)18-12(8)15/h5,7,9H,4,6H2,1-3H3,(H,16,17)
InChIKeyUBVLWVSROSSVQV-UHFFFAOYSA-N
MW306.26 g/mol
LogP4.25
Rot. Bonds3

About 4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one

4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one (PubChem CID 114083062) has the molecular formula C13H17Cl2NOS and a molecular weight of 306.26 g/mol. Its IUPAC name is 4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one
PubChem CID114083062
Molecular FormulaC13H17Cl2NOS
Molecular Weight306.26 g/mol
Exact Mass305.04
IUPAC Name4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCC(C)CC1NC(=O)CC1(C)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H17Cl2NOS/c1-7(2)4-9-13(3,6-11(17)16-9)8-5-10(14)18-12(8)15/h5,7,9H,4,6H2,1-3H3,(H,16,17)
InChIKeyUBVLWVSROSSVQV-UHFFFAOYSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one?
The IUPAC name of 4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one (CID 114083062) is 4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one?
The canonical SMILES for 4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one is CC(C)CC1NC(=O)CC1(C)c1cc(Cl)sc1Cl.
What is the InChIKey of 4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one?
The InChIKey is UBVLWVSROSSVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NOS/c1-7(2)4-9-13(3,6-11(17)16-9)8-5-10(14)18-12(8)15/h5,7,9H,4,6H2,1-3H3,(H,16,17).
What are the key properties of 4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one?
4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one has a molecular weight of 306.26 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorothiophen-3-yl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 114083062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).