3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-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-piperidin-1-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

C108H109ClF3N15O21S8 — CID 159790593

About 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-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-piperidin-1-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-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-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-piperidin-1-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 (PubChem CID 159790593) has the molecular formula C108H109ClF3N15O21S8 and a molecular weight of 2302.13 g/mol. Its IUPAC name is 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-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-piperidin-1-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.

Molecular Properties

• Compound Name: 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-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-piperidin-1-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
• PubChem CID: 159790593
• Molecular Formula: C108H109ClF3N15O21S8
• Molecular Weight: 2302.13 g/mol
• Exact Mass: 2299.53
• IUPAC Name: 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-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-piperidin-1-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
• SMILES: 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(NCCCN5CCCCC5)ccc4c3=O)c(F)c2)s1.Cc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3c(=O)[nH]c4cc(NCCCN5CCOCC5)ccc4c3=O)c(F)c2)s1.O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C30H33FN4O5S2.C29H31FN4O6S2.C29H31FN4O5S2.C20H14ClN3O5S2/c1-20-6-11-28(41-20)42(39,40)19-23(36)16-21-7-10-27(25(31)17-21)35-29(37)24-9-8-22(18-26(24)33-30(35)38)32-12-5-15-34-13-3-2-4-14-34;1-19-3-8-27(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;21-16-6-8-18(30-16)31(28,29)11-13(25)9-12-5-7-17(22-10-12)24-19(26)14-3-1-2-4-15(14)23-20(24)27/h6-11,17-18,32H,2-5,12-16,19H2,1H3,(H,33,38);3-8,16-17,31H,2,9-15,18H2,1H3,(H,32,37);5-10,16-17,31H,2-4,11-15,18H2,1H3,(H,32,37);1-8,10H,9,11H2,(H,23,27)
• InChIKey: NIMTVMKTUVUIPJ-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 492.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 39
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2302.13
LogP ≤ 5	13.01
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 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-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-piperidin-1-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?

The IUPAC name of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-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-piperidin-1-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 (CID 159790593) is 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-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-piperidin-1-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.

What is the SMILES notation for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-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-piperidin-1-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?

The canonical SMILES for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-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-piperidin-1-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 is 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(NCCCN5CCCCC5)ccc4c3=O)c(F)c2)s1.Cc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3c(=O)[nH]c4cc(NCCCN5CCOCC5)ccc4c3=O)c(F)c2)s1.O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-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-piperidin-1-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?

The InChIKey is NIMTVMKTUVUIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O5S2.C29H31FN4O6S2.C29H31FN4O5S2.C20H14ClN3O5S2/c1-20-6-11-28(41-20)42(39,40)19-23(36)16-21-7-10-27(25(31)17-21)35-29(37)24-9-8-22(18-26(24)33-30(35)38)32-12-5-15-34-13-3-2-4-14-34;1-19-3-8-27(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;21-16-6-8-18(30-16)31(28,29)11-13(25)9-12-5-7-17(22-10-12)24-19(26)14-3-1-2-4-15(14)23-20(24)27/h6-11,17-18,32H,2-5,12-16,19H2,1H3,(H,33,38);3-8,16-17,31H,2,9-15,18H2,1H3,(H,32,37);5-10,16-17,31H,2-4,11-15,18H2,1H3,(H,32,37);1-8,10H,9,11H2,(H,23,27).

What are the key properties of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-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-piperidin-1-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-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-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-piperidin-1-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 has a molecular weight of 2302.13 g/mol, XLogP of 13.01, 39 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-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-piperidin-1-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 is sourced from PubChem (CID 159790593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).