5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine

C14H16ClN3O2S — CID 3073485

IUPAC5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine
SMILESO=[N+]([O-])c1sc2ccc(Cl)cc2c1NCCN1CCCC1
InChIInChI=1S/C14H16ClN3O2S/c15-10-3-4-12-11(9-10)13(14(21-12)18(19)20)16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8H2
InChIKeyPMIYFFUBIVIPRC-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.97
Rot. Bonds5

About 5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine

5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine (PubChem CID 3073485) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine.

Molecular Properties

Compound Name5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine
PubChem CID3073485
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine
SMILESO=[N+]([O-])c1sc2ccc(Cl)cc2c1NCCN1CCCC1
InChIInChI=1S/C14H16ClN3O2S/c15-10-3-4-12-11(9-10)13(14(21-12)18(19)20)16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8H2
InChIKeyPMIYFFUBIVIPRC-UHFFFAOYSA-N
XLogP3.97
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine?
The IUPAC name of 5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine (CID 3073485) is 5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine.
What is the SMILES notation for 5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine?
The canonical SMILES for 5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine is O=[N+]([O-])c1sc2ccc(Cl)cc2c1NCCN1CCCC1.
What is the InChIKey of 5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine?
The InChIKey is PMIYFFUBIVIPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c15-10-3-4-12-11(9-10)13(14(21-12)18(19)20)16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8H2.
What are the key properties of 5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine?
5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine has a molecular weight of 325.82 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine is sourced from PubChem (CID 3073485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).