1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

C129H102Cl7F11N30O18S6 — CID 157144686

About 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (PubChem CID 157144686) has the molecular formula C129H102Cl7F11N30O18S6 and a molecular weight of 3009.98 g/mol. Its IUPAC name is 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
• PubChem CID: 157144686
• Molecular Formula: C129H102Cl7F11N30O18S6
• Molecular Weight: 3009.98 g/mol
• Exact Mass: 3004.40
• IUPAC Name: 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
• SMILES: CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NCc4ccc(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NCc4ccc(Cl)s4)cc3Cl)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3C)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1
• InChI: InChI=1S/C22H16ClF4N5O3S.C22H17ClF3N5O3S.C22H20ClN5O3S.C21H16Cl2FN5O3S.C21H16ClF2N5O3S.C21H17ClFN5O3S/c1-28-10-2-4-13-16(8-10)31-21(35)32(19(13)33)18-14(22(25,26)27)6-11(7-15(18)24)30-20(34)29-9-12-3-5-17(23)36-12;1-27-11-2-5-14-16(9-11)30-21(34)31(19(14)32)17-6-3-12(8-15(17)22(24,25)26)29-20(33)28-10-13-4-7-18(23)35-13;1-12-9-14(26-21(30)25-11-15-5-8-19(23)32-15)4-7-18(12)28-20(29)16-6-3-13(24-2)10-17(16)27-22(28)31;1-25-10-2-4-13-16(8-10)28-21(32)29(19(13)30)18-14(22)6-11(7-15(18)24)27-20(31)26-9-12-3-5-17(23)33-12;1-25-10-2-4-13-16(8-10)28-21(32)29(19(13)30)18-14(23)6-11(7-15(18)24)27-20(31)26-9-12-3-5-17(22)33-12;1-24-11-2-5-14-16(9-11)27-21(31)28(19(14)29)17-6-3-12(8-15(17)23)26-20(30)25-10-13-4-7-18(22)32-13/h2-8,28H,9H2,1H3,(H,31,35)(H2,29,30,34);2-9,27H,10H2,1H3,(H,30,34)(H2,28,29,33);3-10,24H,11H2,1-2H3,(H,27,31)(H2,25,26,30);2*2-8,25H,9H2,1H3,(H,28,32)(H2,26,27,31);2-9,24H,10H2,1H3,(H,27,31)(H2,25,26,30)
• InChIKey: AKOOHLRUQZNCHH-UHFFFAOYSA-N
• XLogP: 26.24
• TPSA: 648.12 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3009.98
LogP ≤ 5	26.24
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?

The IUPAC name of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (CID 157144686) is 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.

What is the SMILES notation for 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?

The canonical SMILES for 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NCc4ccc(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NCc4ccc(Cl)s4)cc3Cl)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3C)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.

What is the InChIKey of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?

The InChIKey is AKOOHLRUQZNCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N5O3S.C22H17ClF3N5O3S.C22H20ClN5O3S.C21H16Cl2FN5O3S.C21H16ClF2N5O3S.C21H17ClFN5O3S/c1-28-10-2-4-13-16(8-10)31-21(35)32(19(13)33)18-14(22(25,26)27)6-11(7-15(18)24)30-20(34)29-9-12-3-5-17(23)36-12;1-27-11-2-5-14-16(9-11)30-21(34)31(19(14)32)17-6-3-12(8-15(17)22(24,25)26)29-20(33)28-10-13-4-7-18(23)35-13;1-12-9-14(26-21(30)25-11-15-5-8-19(23)32-15)4-7-18(12)28-20(29)16-6-3-13(24-2)10-17(16)27-22(28)31;1-25-10-2-4-13-16(8-10)28-21(32)29(19(13)30)18-14(22)6-11(7-15(18)24)27-20(31)26-9-12-3-5-17(23)33-12;1-25-10-2-4-13-16(8-10)28-21(32)29(19(13)30)18-14(23)6-11(7-15(18)24)27-20(31)26-9-12-3-5-17(22)33-12;1-24-11-2-5-14-16(9-11)27-21(31)28(19(14)29)17-6-3-12(8-15(17)23)26-20(30)25-10-13-4-7-18(22)32-13/h2-8,28H,9H2,1H3,(H,31,35)(H2,29,30,34);2-9,27H,10H2,1H3,(H,30,34)(H2,28,29,33);3-10,24H,11H2,1-2H3,(H,27,31)(H2,25,26,30);2*2-8,25H,9H2,1H3,(H,28,32)(H2,26,27,31);2-9,24H,10H2,1H3,(H,27,31)(H2,25,26,30).

What are the key properties of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?

1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea has a molecular weight of 3009.98 g/mol, XLogP of 26.24, 30 rotatable bonds, 24 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 157144686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).