1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one

C15H16ClN3O3S — CID 3073486

IUPAC1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1c([N+](=O)[O-])sc2ccc(Cl)cc12
InChIInChI=1S/C15H16ClN3O3S/c16-10-4-5-12-11(9-10)14(15(23-12)19(21)22)17-6-2-8-18-7-1-3-13(18)20/h4-5,9,17H,1-3,6-8H2
InChIKeyVHHSQHQAEVEFCF-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.89
Rot. Bonds6

About 1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one

1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one (PubChem CID 3073486) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is 1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one
PubChem CID3073486
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1c([N+](=O)[O-])sc2ccc(Cl)cc12
InChIInChI=1S/C15H16ClN3O3S/c16-10-4-5-12-11(9-10)14(15(23-12)19(21)22)17-6-2-8-18-7-1-3-13(18)20/h4-5,9,17H,1-3,6-8H2
InChIKeyVHHSQHQAEVEFCF-UHFFFAOYSA-N
XLogP3.89
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one (CID 3073486) is 1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1c([N+](=O)[O-])sc2ccc(Cl)cc12.
What is the InChIKey of 1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one?
The InChIKey is VHHSQHQAEVEFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c16-10-4-5-12-11(9-10)14(15(23-12)19(21)22)17-6-2-8-18-7-1-3-13(18)20/h4-5,9,17H,1-3,6-8H2.
What are the key properties of 1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one?
1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one has a molecular weight of 353.83 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-chloro-2-nitro-1-benzothiophen-3-yl)amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 3073486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).