4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine

C13H13N3O2S — CID 103001394

IUPAC4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine
SMILESNc1ccc2c(NC3C=CS(=O)(=O)C3)ccnc2c1
InChIInChI=1S/C13H13N3O2S/c14-9-1-2-11-12(3-5-15-13(11)7-9)16-10-4-6-19(17,18)8-10/h1-7,10H,8,14H2,(H,15,16)
InChIKeyZKBACYRMSPPCLN-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.54
Rot. Bonds2

About 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine

4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine (PubChem CID 103001394) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine
PubChem CID103001394
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine
SMILESNc1ccc2c(NC3C=CS(=O)(=O)C3)ccnc2c1
InChIInChI=1S/C13H13N3O2S/c14-9-1-2-11-12(3-5-15-13(11)7-9)16-10-4-6-19(17,18)8-10/h1-7,10H,8,14H2,(H,15,16)
InChIKeyZKBACYRMSPPCLN-UHFFFAOYSA-N
XLogP1.54
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine with MolForge

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Related Compounds

4-N-(2,2-dimethylcyclopropyl)quinoline-4,7-diamine
CID 103000945
4-N-(2-phenylcyclopropyl)quinoline-4,7-diamine
CID 103000900
3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine
CID 104777130
3-[(7-aminoquinolin-4-yl)amino]-1-methylpiperidine-2,6-dione
CID 103001402
4-N-(2-ethylcyclohexyl)quinoline-4,7-diamine
CID 103000682
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine
CID 106538963
2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine
CID 114281268
4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine
CID 114561870
4-N-[(4-methylcyclohexyl)methyl]quinoline-4,7-diamine
CID 103001147
3-[(7-aminoquinolin-4-yl)amino]-N-propylpropanamide
CID 103000936
2-[(7-aminoquinolin-4-yl)amino]-1-cyclopropylethanol
CID 103001162
4-N-(2-cyclohexylethyl)quinoline-4,7-diamine
CID 103000540

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine?
The IUPAC name of 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine (CID 103001394) is 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine.
What is the SMILES notation for 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine?
The canonical SMILES for 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine is Nc1ccc2c(NC3C=CS(=O)(=O)C3)ccnc2c1.
What is the InChIKey of 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine?
The InChIKey is ZKBACYRMSPPCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c14-9-1-2-11-12(3-5-15-13(11)7-9)16-10-4-6-19(17,18)8-10/h1-7,10H,8,14H2,(H,15,16).
What are the key properties of 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine?
4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine has a molecular weight of 275.33 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine is sourced from PubChem (CID 103001394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).