3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(4,5-dihydro-1,3-oxazol-2-yl)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one

C103H90Cl4F4N14O18S8 — CID 157444311

About 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(4,5-dihydro-1,3-oxazol-2-yl)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(4,5-dihydro-1,3-oxazol-2-yl)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one (PubChem CID 157444311) has the molecular formula C103H90Cl4F4N14O18S8 and a molecular weight of 2286.27 g/mol. Its IUPAC name is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(4,5-dihydro-1,3-oxazol-2-yl)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(4,5-dihydro-1,3-oxazol-2-yl)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one
• PubChem CID: 157444311
• Molecular Formula: C103H90Cl4F4N14O18S8
• Molecular Weight: 2286.27 g/mol
• Exact Mass: 2282.30
• IUPAC Name: 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(4,5-dihydro-1,3-oxazol-2-yl)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one
• SMILES: O=C(Cc1ccc(-n2cnc3c4c(ccc3c2=O)NCC4)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3cc(C4=NCCO4)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3cc(NCCCN4CCCC4)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3cc(NCCCN4CCOCC4)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C28H28ClFN4O5S2.C28H28ClFN4O4S2.C24H17ClFN3O5S2.C23H17ClFN3O4S2/c29-26-6-7-27(40-26)41(37,38)17-21(35)14-19-2-5-25(23(30)15-19)34-18-32-24-16-20(3-4-22(24)28(34)36)31-8-1-9-33-10-12-39-13-11-33;29-26-8-9-27(39-26)40(37,38)17-21(35)14-19-4-7-25(23(30)15-19)34-18-32-24-16-20(5-6-22(24)28(34)36)31-10-3-13-33-11-1-2-12-33;25-21-5-6-22(35-21)36(32,33)12-16(30)9-14-1-4-20(18(26)10-14)29-13-28-19-11-15(23-27-7-8-34-23)2-3-17(19)24(29)31;24-20-5-6-21(33-20)34(31,32)11-14(29)9-13-1-4-19(17(25)10-13)28-12-27-22-15-7-8-26-18(15)3-2-16(22)23(28)30/h2-7,15-16,18,31H,1,8-14,17H2;4-9,15-16,18,31H,1-3,10-14,17H2;1-6,10-11,13H,7-9,12H2;1-6,10,12,26H,7-9,11H2
• InChIKey: BSAQUKFRXSDWHA-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 417.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2286.27
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	3
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 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(4,5-dihydro-1,3-oxazol-2-yl)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one?

The IUPAC name of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(4,5-dihydro-1,3-oxazol-2-yl)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one (CID 157444311) is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(4,5-dihydro-1,3-oxazol-2-yl)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one.

What is the SMILES notation for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(4,5-dihydro-1,3-oxazol-2-yl)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one?

The canonical SMILES for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(4,5-dihydro-1,3-oxazol-2-yl)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one is O=C(Cc1ccc(-n2cnc3c4c(ccc3c2=O)NCC4)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3cc(C4=NCCO4)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3cc(NCCCN4CCCC4)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3cc(NCCCN4CCOCC4)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(4,5-dihydro-1,3-oxazol-2-yl)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one?

The InChIKey is BSAQUKFRXSDWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O5S2.C28H28ClFN4O4S2.C24H17ClFN3O5S2.C23H17ClFN3O4S2/c29-26-6-7-27(40-26)41(37,38)17-21(35)14-19-2-5-25(23(30)15-19)34-18-32-24-16-20(3-4-22(24)28(34)36)31-8-1-9-33-10-12-39-13-11-33;29-26-8-9-27(39-26)40(37,38)17-21(35)14-19-4-7-25(23(30)15-19)34-18-32-24-16-20(5-6-22(24)28(34)36)31-10-3-13-33-11-1-2-12-33;25-21-5-6-22(35-21)36(32,33)12-16(30)9-14-1-4-20(18(26)10-14)29-13-28-19-11-15(23-27-7-8-34-23)2-3-17(19)24(29)31;24-20-5-6-21(33-20)34(31,32)11-14(29)9-13-1-4-19(17(25)10-13)28-12-27-22-15-7-8-26-18(15)3-2-16(22)23(28)30/h2-7,15-16,18,31H,1,8-14,17H2;4-9,15-16,18,31H,1-3,10-14,17H2;1-6,10-11,13H,7-9,12H2;1-6,10,12,26H,7-9,11H2.

What are the key properties of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(4,5-dihydro-1,3-oxazol-2-yl)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one?

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(4,5-dihydro-1,3-oxazol-2-yl)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one has a molecular weight of 2286.27 g/mol, XLogP of 16.08, 35 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(4,5-dihydro-1,3-oxazol-2-yl)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-8,9-dihydro-7H-pyrrolo[2,3-h]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one is sourced from PubChem (CID 157444311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).