5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

C14H13NO4S — CID 10446994

IUPAC5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(Sc2ccc(N)cc2)=CC1=O
InChIInChI=1S/C14H13NO4S/c1-18-13-10(16)7-11(12(17)14(13)19-2)20-9-5-3-8(15)4-6-9/h3-7H,15H2,1-2H3
InChIKeyGYZVVWCNWJDLDS-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.90
Rot. Bonds4

About 5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 10446994) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID10446994
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(Sc2ccc(N)cc2)=CC1=O
InChIInChI=1S/C14H13NO4S/c1-18-13-10(16)7-11(12(17)14(13)19-2)20-9-5-3-8(15)4-6-9/h3-7H,15H2,1-2H3
InChIKeyGYZVVWCNWJDLDS-UHFFFAOYSA-N
XLogP1.90
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione 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 5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione (CID 10446994) is 5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(Sc2ccc(N)cc2)=CC1=O.
What is the InChIKey of 5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is GYZVVWCNWJDLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-18-13-10(16)7-11(12(17)14(13)19-2)20-9-5-3-8(15)4-6-9/h3-7H,15H2,1-2H3.
What are the key properties of 5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione?
5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 291.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)sulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10446994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).