2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde

C14H13ClN2O5S — CID 87516146

IUPAC2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCCCC1c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIInChI=1S/C14H13ClN2O5S/c15-10-7-5-9(19)12(20)11(17(21)22)13(7)23-14(10)8-3-1-2-4-16(8)6-18/h5-6,8,19-20H,1-4H2
InChIKeySABVWRXOTJEVDM-UHFFFAOYSA-N
MW356.79 g/mol
LogP3.56
Rot. Bonds3

About 2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde

2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde (PubChem CID 87516146) has the molecular formula C14H13ClN2O5S and a molecular weight of 356.79 g/mol. Its IUPAC name is 2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde
PubChem CID87516146
Molecular FormulaC14H13ClN2O5S
Molecular Weight356.79 g/mol
Exact Mass356.02
IUPAC Name2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCCCC1c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIInChI=1S/C14H13ClN2O5S/c15-10-7-5-9(19)12(20)11(17(21)22)13(7)23-14(10)8-3-1-2-4-16(8)6-18/h5-6,8,19-20H,1-4H2
InChIKeySABVWRXOTJEVDM-UHFFFAOYSA-N
XLogP3.56
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde?
The IUPAC name of 2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde (CID 87516146) is 2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde.
What is the SMILES notation for 2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde?
The canonical SMILES for 2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde is O=CN1CCCCC1c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl.
What is the InChIKey of 2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde?
The InChIKey is SABVWRXOTJEVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5S/c15-10-7-5-9(19)12(20)11(17(21)22)13(7)23-14(10)8-3-1-2-4-16(8)6-18/h5-6,8,19-20H,1-4H2.
What are the key properties of 2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde?
2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde has a molecular weight of 356.79 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde is sourced from PubChem (CID 87516146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).