5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine

C17H22ClN3O2S — CID 3073487

IUPAC5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine
SMILESCC1CCCCN1CCCNc1c([N+](=O)[O-])sc2ccc(Cl)cc12
InChIInChI=1S/C17H22ClN3O2S/c1-12-5-2-3-9-20(12)10-4-8-19-16-14-11-13(18)6-7-15(14)24-17(16)21(22)23/h6-7,11-12,19H,2-5,8-10H2,1H3
InChIKeyJASVGOYWGQJYGR-UHFFFAOYSA-N
MW367.90 g/mol
LogP5.14
Rot. Bonds6

About 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine

5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine (PubChem CID 3073487) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine
PubChem CID3073487
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Name5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine
SMILESCC1CCCCN1CCCNc1c([N+](=O)[O-])sc2ccc(Cl)cc12
InChIInChI=1S/C17H22ClN3O2S/c1-12-5-2-3-9-20(12)10-4-8-19-16-14-11-13(18)6-7-15(14)24-17(16)21(22)23/h6-7,11-12,19H,2-5,8-10H2,1H3
InChIKeyJASVGOYWGQJYGR-UHFFFAOYSA-N
XLogP5.14
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.90
LogP ≤ 55.14
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 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine?
The IUPAC name of 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine (CID 3073487) is 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine.
What is the SMILES notation for 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine?
The canonical SMILES for 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine is CC1CCCCN1CCCNc1c([N+](=O)[O-])sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine?
The InChIKey is JASVGOYWGQJYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2S/c1-12-5-2-3-9-20(12)10-4-8-19-16-14-11-13(18)6-7-15(14)24-17(16)21(22)23/h6-7,11-12,19H,2-5,8-10H2,1H3.
What are the key properties of 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine?
5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine has a molecular weight of 367.90 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitro-1-benzothiophen-3-amine is sourced from PubChem (CID 3073487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).