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

C105H82Cl6F7N25O15S7 — CID 158279227

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)sulfanyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfanyl-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)sulfanyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfanyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (PubChem CID 158279227) has the molecular formula C105H82Cl6F7N25O15S7 and a molecular weight of 2504.14 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)sulfanyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfanyl-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)sulfanyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfanyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
• PubChem CID: 158279227
• Molecular Formula: C105H82Cl6F7N25O15S7
• Molecular Weight: 2504.14 g/mol
• Exact Mass: 2499.25
• 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)sulfanyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfanyl-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)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)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NSc4ccc(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NSc4ccc(Cl)s4)cc3C)c(=O)[nH]c2c1
• InChI: InChI=1S/C21H16Cl2FN5O3S.C21H15ClF3N5O3S2.C21H16ClF2N5O3S.C21H17ClFN5O3S.C21H18ClN5O3S2/c1-25-10-2-4-13-16(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;1-26-10-2-4-12-14(9-10)28-20(33)30(18(12)31)15-5-3-11(8-13(15)21(23,24)25)27-19(32)29-35-17-7-6-16(22)34-17;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;1-11-9-13(24-20(29)26-32-18-8-7-17(22)31-18)4-6-16(11)27-19(28)14-5-3-12(23-2)10-15(14)25-21(27)30/h2-8,25H,9H2,1H3,(H,28,32)(H2,26,27,31);2-9,26H,1H3,(H,28,33)(H2,27,29,32);2-8,25H,9H2,1H3,(H,28,32)(H2,26,27,31);2-9,24H,10H2,1H3,(H,27,31)(H2,25,26,30);3-10,23H,1-2H3,(H,25,30)(H2,24,26,29)
• InChIKey: GJZRWDTVRISINH-UHFFFAOYSA-N
• XLogP: 22.34
• TPSA: 540.10 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2504.14
LogP ≤ 5	22.34
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

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)sulfanyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfanyl-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)sulfanyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfanyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (CID 158279227) 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)sulfanyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfanyl-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)sulfanyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfanyl-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)sulfanyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfanyl-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)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)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NSc4ccc(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NSc4ccc(Cl)s4)cc3C)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)sulfanyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfanyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?

The InChIKey is GJZRWDTVRISINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN5O3S.C21H15ClF3N5O3S2.C21H16ClF2N5O3S.C21H17ClFN5O3S.C21H18ClN5O3S2/c1-25-10-2-4-13-16(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;1-26-10-2-4-12-14(9-10)28-20(33)30(18(12)31)15-5-3-11(8-13(15)21(23,24)25)27-19(32)29-35-17-7-6-16(22)34-17;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;1-11-9-13(24-20(29)26-32-18-8-7-17(22)31-18)4-6-16(11)27-19(28)14-5-3-12(23-2)10-15(14)25-21(27)30/h2-8,25H,9H2,1H3,(H,28,32)(H2,26,27,31);2-9,26H,1H3,(H,28,33)(H2,27,29,32);2-8,25H,9H2,1H3,(H,28,32)(H2,26,27,31);2-9,24H,10H2,1H3,(H,27,31)(H2,25,26,30);3-10,23H,1-2H3,(H,25,30)(H2,24,26,29).

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)sulfanyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfanyl-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)sulfanyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfanyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea has a molecular weight of 2504.14 g/mol, XLogP of 22.34, 25 rotatable bonds, 20 hydrogen bond donors, and 32 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)sulfanyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfanyl-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 158279227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).