7-(4,5-dihydro-1,3-oxazol-2-yl)-3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazoline-2,4-dione

C107H102F4N14O22S8 — CID 157109393

About 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazoline-2,4-dione

7-(4,5-dihydro-1,3-oxazol-2-yl)-3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazoline-2,4-dione (PubChem CID 157109393) has the molecular formula C107H102F4N14O22S8 and a molecular weight of 2268.60 g/mol. Its IUPAC name is 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazoline-2,4-dione
• PubChem CID: 157109393
• Molecular Formula: C107H102F4N14O22S8
• Molecular Weight: 2268.60 g/mol
• Exact Mass: 2266.50
• IUPAC Name: 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazoline-2,4-dione
• SMILES: Cc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3c(=O)[nH]c4c5c(ccc4c3=O)NCC5)c(F)c2)s1.Cc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3c(=O)[nH]c4cc(C5=NCCO5)ccc4c3=O)c(F)c2)s1.Cc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3c(=O)[nH]c4cc(NCCCN5CCCC5)ccc4c3=O)c(F)c2)s1.Cc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3c(=O)[nH]c4cc(NCCCN5CCOCC5)ccc4c3=O)c(F)c2)s1
• InChI: InChI=1S/C29H31FN4O6S2.C29H31FN4O5S2.C25H20FN3O6S2.C24H20FN3O5S2/c1-19-3-8-27(41-19)42(38,39)18-22(35)15-20-4-7-26(24(30)16-20)34-28(36)23-6-5-21(17-25(23)32-29(34)37)31-9-2-10-33-11-13-40-14-12-33;1-19-5-10-27(40-19)41(38,39)18-22(35)15-20-6-9-26(24(30)16-20)34-28(36)23-8-7-21(17-25(23)32-29(34)37)31-11-4-14-33-12-2-3-13-33;1-14-2-7-22(36-14)37(33,34)13-17(30)10-15-3-6-21(19(26)11-15)29-24(31)18-5-4-16(23-27-8-9-35-23)12-20(18)28-25(29)32;1-13-2-7-21(34-13)35(32,33)12-15(29)10-14-3-6-20(18(25)11-14)28-23(30)17-4-5-19-16(8-9-26-19)22(17)27-24(28)31/h3-8,16-17,31H,2,9-15,18H2,1H3,(H,32,37);5-10,16-17,31H,2-4,11-15,18H2,1H3,(H,32,37);2-7,11-12H,8-10,13H2,1H3,(H,28,32);2-7,11,26H,8-10,12H2,1H3,(H,27,31)
• InChIKey: AGQZGTPFSFYQHY-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 497.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2268.60
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazoline-2,4-dione?

The IUPAC name of 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazoline-2,4-dione (CID 157109393) is 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazoline-2,4-dione.

What is the SMILES notation for 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazoline-2,4-dione?

The canonical SMILES for 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazoline-2,4-dione is Cc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3c(=O)[nH]c4c5c(ccc4c3=O)NCC5)c(F)c2)s1.Cc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3c(=O)[nH]c4cc(C5=NCCO5)ccc4c3=O)c(F)c2)s1.Cc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3c(=O)[nH]c4cc(NCCCN5CCCC5)ccc4c3=O)c(F)c2)s1.Cc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3c(=O)[nH]c4cc(NCCCN5CCOCC5)ccc4c3=O)c(F)c2)s1.

What is the InChIKey of 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazoline-2,4-dione?

The InChIKey is AGQZGTPFSFYQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O6S2.C29H31FN4O5S2.C25H20FN3O6S2.C24H20FN3O5S2/c1-19-3-8-27(41-19)42(38,39)18-22(35)15-20-4-7-26(24(30)16-20)34-28(36)23-6-5-21(17-25(23)32-29(34)37)31-9-2-10-33-11-13-40-14-12-33;1-19-5-10-27(40-19)41(38,39)18-22(35)15-20-6-9-26(24(30)16-20)34-28(36)23-8-7-21(17-25(23)32-29(34)37)31-11-4-14-33-12-2-3-13-33;1-14-2-7-22(36-14)37(33,34)13-17(30)10-15-3-6-21(19(26)11-15)29-24(31)18-5-4-16(23-27-8-9-35-23)12-20(18)28-25(29)32;1-13-2-7-21(34-13)35(32,33)12-15(29)10-14-3-6-20(18(25)11-14)28-23(30)17-4-5-19-16(8-9-26-19)22(17)27-24(28)31/h3-8,16-17,31H,2,9-15,18H2,1H3,(H,32,37);5-10,16-17,31H,2-4,11-15,18H2,1H3,(H,32,37);2-7,11-12H,8-10,13H2,1H3,(H,28,32);2-7,11,26H,8-10,12H2,1H3,(H,27,31).

What are the key properties of 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazoline-2,4-dione?

7-(4,5-dihydro-1,3-oxazol-2-yl)-3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazoline-2,4-dione has a molecular weight of 2268.60 g/mol, XLogP of 11.87, 35 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4,5-dihydro-1,3-oxazol-2-yl)-3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazoline-2,4-dione is sourced from PubChem (CID 157109393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).