2-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde

C14H14N2O6S — CID 87266214

IUPAC2-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde
SMILESCc1c(C2CN(C=O)CCO2)sc2c([N+](=O)[O-])c(O)c(O)cc12
InChIInChI=1S/C14H14N2O6S/c1-7-8-4-9(18)12(19)11(16(20)21)14(8)23-13(7)10-5-15(6-17)2-3-22-10/h4,6,10,18-19H,2-3,5H2,1H3
InChIKeyYCPPJQFTGMXJRQ-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.06
Rot. Bonds3

About 2-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde

2-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde (PubChem CID 87266214) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is 2-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde
PubChem CID87266214
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Name2-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde
SMILESCc1c(C2CN(C=O)CCO2)sc2c([N+](=O)[O-])c(O)c(O)cc12
InChIInChI=1S/C14H14N2O6S/c1-7-8-4-9(18)12(19)11(16(20)21)14(8)23-13(7)10-5-15(6-17)2-3-22-10/h4,6,10,18-19H,2-3,5H2,1H3
InChIKeyYCPPJQFTGMXJRQ-UHFFFAOYSA-N
XLogP2.06
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.06
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-(5,6-dihydroxy-3-methyl-7-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-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
The IUPAC name of 2-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde (CID 87266214) is 2-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde.
What is the SMILES notation for 2-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
The canonical SMILES for 2-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde is Cc1c(C2CN(C=O)CCO2)sc2c([N+](=O)[O-])c(O)c(O)cc12.
What is the InChIKey of 2-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
The InChIKey is YCPPJQFTGMXJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c1-7-8-4-9(18)12(19)11(16(20)21)14(8)23-13(7)10-5-15(6-17)2-3-22-10/h4,6,10,18-19H,2-3,5H2,1H3.
What are the key properties of 2-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde?
2-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde has a molecular weight of 338.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydroxy-3-methyl-7-nitro-1-benzothiophen-2-yl)morpholine-4-carbaldehyde is sourced from PubChem (CID 87266214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).