4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine

C46H43Cl3F4N6O3S4 — CID 145406454

About 4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine

4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine (PubChem CID 145406454) has the molecular formula C46H43Cl3F4N6O3S4 and a molecular weight of 1038.51 g/mol. Its IUPAC name is 4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine.

Molecular Properties

• Compound Name: 4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine
• PubChem CID: 145406454
• Molecular Formula: C46H43Cl3F4N6O3S4
• Molecular Weight: 1038.51 g/mol
• Exact Mass: 1036.13
• IUPAC Name: 4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine
• SMILES: CCNC1CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(SNc2cscn2)cc1Cl.NC1CCC=C(c2ccc(F)c(Cl)c2)C1COc1cc(F)c(S(=O)Nc2cscn2)cc1Cl
• InChI: InChI=1S/C24H24ClF2N3OS2.C22H19Cl2F2N3O2S2/c1-2-28-21-5-3-4-17(15-6-8-16(26)9-7-15)18(21)12-31-22-11-20(27)23(10-19(22)25)33-30-24-13-32-14-29-24;23-15-6-12(4-5-17(15)25)13-2-1-3-19(27)14(13)9-31-20-8-18(26)21(7-16(20)24)33(30)29-22-10-32-11-28-22/h4,6-11,13-14,18,21,28,30H,2-3,5,12H2,1H3;2,4-8,10-11,14,19,29H,1,3,9,27H2
• InChIKey: FWAWKFIAXRIWIF-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 123.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.51
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine?

The IUPAC name of 4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine (CID 145406454) is 4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine.

What is the SMILES notation for 4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine?

The canonical SMILES for 4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine is CCNC1CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(SNc2cscn2)cc1Cl.NC1CCC=C(c2ccc(F)c(Cl)c2)C1COc1cc(F)c(S(=O)Nc2cscn2)cc1Cl.

What is the InChIKey of 4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine?

The InChIKey is FWAWKFIAXRIWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N3OS2.C22H19Cl2F2N3O2S2/c1-2-28-21-5-3-4-17(15-6-8-16(26)9-7-15)18(21)12-31-22-11-20(27)23(10-19(22)25)33-30-24-13-32-14-29-24;23-15-6-12(4-5-17(15)25)13-2-1-3-19(27)14(13)9-31-20-8-18(26)21(7-16(20)24)33(30)29-22-10-32-11-28-22/h4,6-11,13-14,18,21,28,30H,2-3,5,12H2,1H3;2,4-8,10-11,14,19,29H,1,3,9,27H2.

What are the key properties of 4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine?

4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine has a molecular weight of 1038.51 g/mol, XLogP of 13.11, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine is sourced from PubChem (CID 145406454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).