S-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine

C22H18ClN4S2+ — CID 163839721

IUPACS-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine
SMILESNSc1cccc(Nc2nc3c(c[nH+]2)CCc2sc(-c4cccc(Cl)c4)cc2-3)c1
InChIInChI=1S/C22H17ClN4S2/c23-15-4-1-3-13(9-15)20-11-18-19(28-20)8-7-14-12-25-22(27-21(14)18)26-16-5-2-6-17(10-16)29-24/h1-6,9-12H,7-8,24H2,(H,25,26,27)/p+1
InChIKeyOKWPUPMUGQHDGY-UHFFFAOYSA-O
MW438.00 g/mol
LogP5.75
Rot. Bonds4

About S-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine

S-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine (PubChem CID 163839721) has the molecular formula C22H18ClN4S2+ and a molecular weight of 438.00 g/mol. Its IUPAC name is S-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine
PubChem CID163839721
Molecular FormulaC22H18ClN4S2+
Molecular Weight438.00 g/mol
Exact Mass437.07
IUPAC NameS-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine
SMILESNSc1cccc(Nc2nc3c(c[nH+]2)CCc2sc(-c4cccc(Cl)c4)cc2-3)c1
InChIInChI=1S/C22H17ClN4S2/c23-15-4-1-3-13(9-15)20-11-18-19(28-20)8-7-14-12-25-22(27-21(14)18)26-16-5-2-6-17(10-16)29-24/h1-6,9-12H,7-8,24H2,(H,25,26,27)/p+1
InChIKeyOKWPUPMUGQHDGY-UHFFFAOYSA-O
XLogP5.75
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.00
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine?
The IUPAC name of S-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine (CID 163839721) is S-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine?
The canonical SMILES for S-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine is NSc1cccc(Nc2nc3c(c[nH+]2)CCc2sc(-c4cccc(Cl)c4)cc2-3)c1.
What is the InChIKey of S-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine?
The InChIKey is OKWPUPMUGQHDGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17ClN4S2/c23-15-4-1-3-13(9-15)20-11-18-19(28-20)8-7-14-12-25-22(27-21(14)18)26-16-5-2-6-17(10-16)29-24/h1-6,9-12H,7-8,24H2,(H,25,26,27)/p+1.
What are the key properties of S-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine?
S-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine has a molecular weight of 438.00 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[[8-(3-chlorophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-3-ium-2-yl]amino]phenyl]thiohydroxylamine is sourced from PubChem (CID 163839721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).