3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione

C106H103Cl4FN14O21S8 — CID 157416667

About 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione (PubChem CID 157416667) has the molecular formula C106H103Cl4FN14O21S8 and a molecular weight of 2326.41 g/mol. Its IUPAC name is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione
• PubChem CID: 157416667
• Molecular Formula: C106H103Cl4FN14O21S8
• Molecular Weight: 2326.41 g/mol
• Exact Mass: 2322.39
• IUPAC Name: 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione
• SMILES: O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCCN4CCCC4)ccc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCCN4CCCCC4)ccc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCCN4CCOCC4)ccc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C29H31ClN4O5S2.C28H29ClN4O6S2.C28H29ClN4O5S2.C21H14ClFN2O5S2/c30-26-11-12-27(40-26)41(38,39)19-23(35)17-20-5-8-22(9-6-20)34-28(36)24-10-7-21(18-25(24)32-29(34)37)31-13-4-16-33-14-2-1-3-15-33;29-25-8-9-26(40-25)41(37,38)18-22(34)16-19-2-5-21(6-3-19)33-27(35)23-7-4-20(17-24(23)31-28(33)36)30-10-1-11-32-12-14-39-15-13-32;29-25-10-11-26(39-25)40(37,38)18-22(34)16-19-4-7-21(8-5-19)33-27(35)23-9-6-20(17-24(23)31-28(33)36)30-12-3-15-32-13-1-2-14-32;22-18-7-8-19(31-18)32(29,30)11-13(26)9-12-5-6-17(15(23)10-12)25-20(27)14-3-1-2-4-16(14)24-21(25)28/h5-12,18,31H,1-4,13-17,19H2,(H,32,37);2-9,17,30H,1,10-16,18H2,(H,31,36);4-11,17,30H,1-3,12-16,18H2,(H,31,36);1-8,10H,9,11H2,(H,24,28)
• InChIKey: BOXRWGSGKMLVDK-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 479.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 39
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2326.41
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

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]-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione?

The IUPAC name of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione (CID 157416667) is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione.

What is the SMILES notation for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione?

The canonical SMILES for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione is O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCCN4CCCC4)ccc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCCN4CCCCC4)ccc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCCN4CCOCC4)ccc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=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]-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione?

The InChIKey is BOXRWGSGKMLVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O5S2.C28H29ClN4O6S2.C28H29ClN4O5S2.C21H14ClFN2O5S2/c30-26-11-12-27(40-26)41(38,39)19-23(35)17-20-5-8-22(9-6-20)34-28(36)24-10-7-21(18-25(24)32-29(34)37)31-13-4-16-33-14-2-1-3-15-33;29-25-8-9-26(40-25)41(37,38)18-22(34)16-19-2-5-21(6-3-19)33-27(35)23-7-4-20(17-24(23)31-28(33)36)30-10-1-11-32-12-14-39-15-13-32;29-25-10-11-26(39-25)40(37,38)18-22(34)16-19-4-7-21(8-5-19)33-27(35)23-9-6-20(17-24(23)31-28(33)36)30-12-3-15-32-13-1-2-14-32;22-18-7-8-19(31-18)32(29,30)11-13(26)9-12-5-6-17(15(23)10-12)25-20(27)14-3-1-2-4-16(14)24-21(25)28/h5-12,18,31H,1-4,13-17,19H2,(H,32,37);2-9,17,30H,1,10-16,18H2,(H,31,36);4-11,17,30H,1-3,12-16,18H2,(H,31,36);1-8,10H,9,11H2,(H,24,28).

What are the key properties of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione?

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione has a molecular weight of 2326.41 g/mol, XLogP of 14.38, 39 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-morpholin-4-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 157416667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).