3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one)

C87H70Cl4N14O16S8 — CID 157065031

About 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one)

3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one) (PubChem CID 157065031) has the molecular formula C87H70Cl4N14O16S8 and a molecular weight of 1965.95 g/mol. Its IUPAC name is 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one).

Molecular Properties

• Compound Name: 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one)
• PubChem CID: 157065031
• Molecular Formula: C87H70Cl4N14O16S8
• Molecular Weight: 1965.95 g/mol
• Exact Mass: 1962.16
• IUPAC Name: 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one)
• SMILES: CCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cnc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cnc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cnc2c1.O=C(Cc1ccc(-n2cnc3cc(NC4CC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C23H19ClN4O4S2.C22H19ClN4O4S2.2C21H16ClN3O4S2/c24-20-6-8-22(33-20)34(31,32)12-17(29)9-14-1-7-21(25-11-14)28-13-26-19-10-16(27-15-2-3-15)4-5-18(19)23(28)30;1-2-24-15-4-5-17-18(10-15)26-13-27(22(17)29)20-7-3-14(11-25-20)9-16(28)12-33(30,31)21-8-6-19(23)32-21;2*1-13-2-4-16-17(8-13)24-12-25(21(16)27)19-6-3-14(10-23-19)9-15(26)11-31(28,29)20-7-5-18(22)30-20/h1,4-8,10-11,13,15,27H,2-3,9,12H2;3-8,10-11,13,24H,2,9,12H2,1H3;2*2-8,10,12H,9,11H2,1H3
• InChIKey: ABTVEKPDYACBRC-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 420.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1965.95
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one)?

The IUPAC name of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one) (CID 157065031) is 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one).

What is the SMILES notation for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one)?

The canonical SMILES for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one) is CCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cnc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cnc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cnc2c1.O=C(Cc1ccc(-n2cnc3cc(NC4CC4)ccc3c2=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]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one)?

The InChIKey is ABTVEKPDYACBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4S2.C22H19ClN4O4S2.2C21H16ClN3O4S2/c24-20-6-8-22(33-20)34(31,32)12-17(29)9-14-1-7-21(25-11-14)28-13-26-19-10-16(27-15-2-3-15)4-5-18(19)23(28)30;1-2-24-15-4-5-17-18(10-15)26-13-27(22(17)29)20-7-3-14(11-25-20)9-16(28)12-33(30,31)21-8-6-19(23)32-21;2*1-13-2-4-16-17(8-13)24-12-25(21(16)27)19-6-3-14(10-23-19)9-15(26)11-31(28,29)20-7-5-18(22)30-20/h1,4-8,10-11,13,15,27H,2-3,9,12H2;3-8,10-11,13,24H,2,9,12H2,1H3;2*2-8,10,12H,9,11H2,1H3.

What are the key properties of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one)?

3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one) has a molecular weight of 1965.95 g/mol, XLogP of 13.95, 28 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one) is sourced from PubChem (CID 157065031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).