2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde

C13H11ClN2O6S — CID 87516297

IUPAC2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde
SMILESO=CN1CCOC(c2sc3cc(O)c(O)c([N+](=O)[O-])c3c2Cl)C1
InChIInChI=1S/C13H11ClN2O6S/c14-10-9-8(3-6(18)12(19)11(9)16(20)21)23-13(10)7-4-15(5-17)1-2-22-7/h3,5,7,18-19H,1-2,4H2
InChIKeyURVBNHFKTLUJQZ-UHFFFAOYSA-N
MW358.76 g/mol
LogP2.40
Rot. Bonds3

About 2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde

2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde (PubChem CID 87516297) has the molecular formula C13H11ClN2O6S and a molecular weight of 358.76 g/mol. Its IUPAC name is 2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde
PubChem CID87516297
Molecular FormulaC13H11ClN2O6S
Molecular Weight358.76 g/mol
Exact Mass358.00
IUPAC Name2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde
SMILESO=CN1CCOC(c2sc3cc(O)c(O)c([N+](=O)[O-])c3c2Cl)C1
InChIInChI=1S/C13H11ClN2O6S/c14-10-9-8(3-6(18)12(19)11(9)16(20)21)23-13(10)7-4-15(5-17)1-2-22-7/h3,5,7,18-19H,1-2,4H2
InChIKeyURVBNHFKTLUJQZ-UHFFFAOYSA-N
XLogP2.40
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
The IUPAC name of 2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde (CID 87516297) is 2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde.
What is the SMILES notation for 2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
The canonical SMILES for 2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde is O=CN1CCOC(c2sc3cc(O)c(O)c([N+](=O)[O-])c3c2Cl)C1.
What is the InChIKey of 2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
The InChIKey is URVBNHFKTLUJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O6S/c14-10-9-8(3-6(18)12(19)11(9)16(20)21)23-13(10)7-4-15(5-17)1-2-22-7/h3,5,7,18-19H,1-2,4H2.
What are the key properties of 2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde has a molecular weight of 358.76 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5,6-dihydroxy-4-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde is sourced from PubChem (CID 87516297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).