3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one

C124H116Cl5F2N21O21S10 — CID 159348469

IUPAC3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one
SMILESCc1nc2ccc(F)cc2c(=O)n1-c1ncc(CC(=O)CS(=O)(=O)c2ccc(Cl)s2)cc1F.Cc1nc2ccccc2c(=O)n1-c1ccc(CC(=O)CS(=O)(=O)c2ccc(Cl)s2)cn1.O=C(Cc1ccc(-n2cnc3cc(NCCCN4CCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3cc(NCCCN4CCCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3cc(NCCCN4CCOCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C28H30ClN5O4S2.C27H28ClN5O5S2.C27H28ClN5O4S2.C21H14ClF2N3O4S2.C21H16ClN3O4S2/c29-25-8-10-27(39-25)40(37,38)18-22(35)15-20-5-9-26(31-17-20)34-19-32-24-16-21(6-7-23(24)28(34)36)30-11-4-14-33-12-2-1-3-13-33;28-24-5-7-26(39-24)40(36,37)17-21(34)14-19-2-6-25(30-16-19)33-18-31-23-15-20(3-4-22(23)27(33)35)29-8-1-9-32-10-12-38-13-11-32;28-24-7-9-26(38-24)39(36,37)17-21(34)14-19-4-8-25(30-16-19)33-18-31-23-15-20(5-6-22(23)27(33)35)29-10-3-13-32-11-1-2-12-32;1-11-26-17-3-2-13(23)8-15(17)21(29)27(11)20-16(24)7-12(9-25-20)6-14(28)10-33(30,31)19-5-4-18(22)32-19;1-13-24-17-5-3-2-4-16(17)21(27)25(13)19-8-6-14(11-23-19)10-15(26)12-31(28,29)20-9-7-18(22)30-20/h5-10,16-17,19,30H,1-4,11-15,18H2;2-7,15-16,18,29H,1,8-14,17H2;4-9,15-16,18,29H,1-3,10-14,17H2;2-5,7-9H,6,10H2,1H3;2-9,11H,10,12H2,1H3
InChIKeyLHAIJXJSFCHYLR-UHFFFAOYSA-N
MW2772.35 g/mol
LogP18.62
Rot. Bonds45

About 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one

3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one (PubChem CID 159348469) has the molecular formula C124H116Cl5F2N21O21S10 and a molecular weight of 2772.35 g/mol. Its IUPAC name is 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one.

Molecular Properties

Compound Name3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one
PubChem CID159348469
Molecular FormulaC124H116Cl5F2N21O21S10
Molecular Weight2772.35 g/mol
Exact Mass2767.43
IUPAC Name3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one
SMILESCc1nc2ccc(F)cc2c(=O)n1-c1ncc(CC(=O)CS(=O)(=O)c2ccc(Cl)s2)cc1F.Cc1nc2ccccc2c(=O)n1-c1ccc(CC(=O)CS(=O)(=O)c2ccc(Cl)s2)cn1.O=C(Cc1ccc(-n2cnc3cc(NCCCN4CCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3cc(NCCCN4CCCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3cc(NCCCN4CCOCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C28H30ClN5O4S2.C27H28ClN5O5S2.C27H28ClN5O4S2.C21H14ClF2N3O4S2.C21H16ClN3O4S2/c29-25-8-10-27(39-25)40(37,38)18-22(35)15-20-5-9-26(31-17-20)34-19-32-24-16-21(6-7-23(24)28(34)36)30-11-4-14-33-12-2-1-3-13-33;28-24-5-7-26(39-24)40(36,37)17-21(34)14-19-2-6-25(30-16-19)33-18-31-23-15-20(3-4-22(23)27(33)35)29-8-1-9-32-10-12-38-13-11-32;28-24-7-9-26(38-24)39(36,37)17-21(34)14-19-4-8-25(30-16-19)33-18-31-23-15-20(5-6-22(23)27(33)35)29-10-3-13-32-11-1-2-12-32;1-11-26-17-3-2-13(23)8-15(17)21(29)27(11)20-16(24)7-12(9-25-20)6-14(28)10-33(30,31)19-5-4-18(22)32-19;1-13-24-17-5-3-2-4-16(17)21(27)25(13)19-8-6-14(11-23-19)10-15(26)12-31(28,29)20-9-7-18(22)30-20/h5-10,16-17,19,30H,1-4,11-15,18H2;2-7,15-16,18,29H,1,8-14,17H2;4-9,15-16,18,29H,1-3,10-14,17H2;2-5,7-9H,6,10H2,1H3;2-9,11H,10,12H2,1H3
InChIKeyLHAIJXJSFCHYLR-UHFFFAOYSA-N
XLogP18.62
TPSA549.99 Ų
H-Bond Donors3
H-Bond Acceptors47
Rotatable Bonds45
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002772.35
LogP ≤ 518.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one?
The IUPAC name of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one (CID 159348469) is 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one.
What is the SMILES notation for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one?
The canonical SMILES for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one is Cc1nc2ccc(F)cc2c(=O)n1-c1ncc(CC(=O)CS(=O)(=O)c2ccc(Cl)s2)cc1F.Cc1nc2ccccc2c(=O)n1-c1ccc(CC(=O)CS(=O)(=O)c2ccc(Cl)s2)cn1.O=C(Cc1ccc(-n2cnc3cc(NCCCN4CCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3cc(NCCCN4CCCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3cc(NCCCN4CCOCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one?
The InChIKey is LHAIJXJSFCHYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4S2.C27H28ClN5O5S2.C27H28ClN5O4S2.C21H14ClF2N3O4S2.C21H16ClN3O4S2/c29-25-8-10-27(39-25)40(37,38)18-22(35)15-20-5-9-26(31-17-20)34-19-32-24-16-21(6-7-23(24)28(34)36)30-11-4-14-33-12-2-1-3-13-33;28-24-5-7-26(39-24)40(36,37)17-21(34)14-19-2-6-25(30-16-19)33-18-31-23-15-20(3-4-22(23)27(33)35)29-8-1-9-32-10-12-38-13-11-32;28-24-7-9-26(38-24)39(36,37)17-21(34)14-19-4-8-25(30-16-19)33-18-31-23-15-20(5-6-22(23)27(33)35)29-10-3-13-32-11-1-2-12-32;1-11-26-17-3-2-13(23)8-15(17)21(29)27(11)20-16(24)7-12(9-25-20)6-14(28)10-33(30,31)19-5-4-18(22)32-19;1-13-24-17-5-3-2-4-16(17)21(27)25(13)19-8-6-14(11-23-19)10-15(26)12-31(28,29)20-9-7-18(22)30-20/h5-10,16-17,19,30H,1-4,11-15,18H2;2-7,15-16,18,29H,1,8-14,17H2;4-9,15-16,18,29H,1-3,10-14,17H2;2-5,7-9H,6,10H2,1H3;2-9,11H,10,12H2,1H3.
What are the key properties of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one?
3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one has a molecular weight of 2772.35 g/mol, XLogP of 18.62, 45 rotatable bonds, 3 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-fluoro-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methylquinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-morpholin-4-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-piperidin-1-ylpropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-4-one is sourced from PubChem (CID 159348469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).