bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol

C99H117ClF10N18O20S4 — CID 160755842

About bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol

bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol (PubChem CID 160755842) has the molecular formula C99H117ClF10N18O20S4 and a molecular weight of 2232.83 g/mol. Its IUPAC name is bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol.

Molecular Properties

• Compound Name: bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol
• PubChem CID: 160755842
• Molecular Formula: C99H117ClF10N18O20S4
• Molecular Weight: 2232.83 g/mol
• Exact Mass: 2230.71
• IUPAC Name: bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol
• SMILES: C1C[C@H]2OCC[C@H]2O1.C1C[C@H]2OCC[C@H]2O1.CO.CO.COc1c(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCC(F)(F)F)c2c1Cl.COc1c(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)N[C@@H](C)C(F)(F)F)c2c1C.COc1c(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(F)cc3O)c2c1C.COc1c(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O)c2c1C
• InChI: InChI=1S/C24H27F4N5O4S.C22H22ClF4N5O4S.C20H21FN4O3S.C19H19FN4O3S.2C6H10O2.2CH4O/c1-12-20-17(10-18(21(12)36-4)33-38(5,6)35)29-11-30-22(20)32-16-8-7-15(25)9-19(16)37-13(2)23(34)31-14(3)24(26,27)28;1-11(21(33)28-9-22(25,26)27)36-16-7-12(24)5-6-13(16)31-20-17-14(29-10-30-20)8-15(32-37(3,4)34)19(35-2)18(17)23;1-12-18-15(10-16(19(12)28-2)25-29(27)7-3-4-8-29)22-11-23-20(18)24-14-6-5-13(21)9-17(14)26;1-11-17-14(9-15(18(11)27-2)24-28(26)6-3-7-28)21-10-22-19(17)23-13-5-4-12(20)8-16(13)25;2*1-3-7-6-2-4-8-5(1)6;2*1-2/h7-11,13-14H,1-6H3,(H,31,34)(H,29,30,32);5-8,10-11H,9H2,1-4H3,(H,28,33)(H,29,30,31);5-6,9-11,26H,3-4,7-8H2,1-2H3,(H,22,23,24);4-5,8-10,25H,3,6-7H2,1-2H3,(H,21,22,23);2*5-6H,1-4H2;2*2H,1H3/t13-,14+;11-;;;2*5-,6-;;/m11..11../s1
• InChIKey: RXKNIGOSZZJUSV-HGQAHSFZSA-N
• XLogP: 18.81
• TPSA: 500.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2232.83
LogP ≤ 5	18.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol?

The IUPAC name of bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol (CID 160755842) is bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol.

What is the SMILES notation for bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol?

The canonical SMILES for bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol is C1C[C@H]2OCC[C@H]2O1.C1C[C@H]2OCC[C@H]2O1.CO.CO.COc1c(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCC(F)(F)F)c2c1Cl.COc1c(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)N[C@@H](C)C(F)(F)F)c2c1C.COc1c(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(F)cc3O)c2c1C.COc1c(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O)c2c1C.

What is the InChIKey of bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol?

The InChIKey is RXKNIGOSZZJUSV-HGQAHSFZSA-N. The full InChI is InChI=1S/C24H27F4N5O4S.C22H22ClF4N5O4S.C20H21FN4O3S.C19H19FN4O3S.2C6H10O2.2CH4O/c1-12-20-17(10-18(21(12)36-4)33-38(5,6)35)29-11-30-22(20)32-16-8-7-15(25)9-19(16)37-13(2)23(34)31-14(3)24(26,27)28;1-11(21(33)28-9-22(25,26)27)36-16-7-12(24)5-6-13(16)31-20-17-14(29-10-30-20)8-15(32-37(3,4)34)19(35-2)18(17)23;1-12-18-15(10-16(19(12)28-2)25-29(27)7-3-4-8-29)22-11-23-20(18)24-14-6-5-13(21)9-17(14)26;1-11-17-14(9-15(18(11)27-2)24-28(26)6-3-7-28)21-10-22-19(17)23-13-5-4-12(20)8-16(13)25;2*1-3-7-6-2-4-8-5(1)6;2*1-2/h7-11,13-14H,1-6H3,(H,31,34)(H,29,30,32);5-8,10-11H,9H2,1-4H3,(H,28,33)(H,29,30,31);5-6,9-11,26H,3-4,7-8H2,1-2H3,(H,22,23,24);4-5,8-10,25H,3,6-7H2,1-2H3,(H,21,22,23);2*5-6H,1-4H2;2*2H,1H3/t13-,14+;11-;;;2*5-,6-;;/m11..11../s1.

What are the key properties of bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol?

bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol has a molecular weight of 2232.83 g/mol, XLogP of 18.81, 24 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol is sourced from PubChem (CID 160755842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).