4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-[4-(4-methylpiperazin-1-yl)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-13-propan-2-yl-10-(4-pyridin-4-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

C105H97BrCl3N19O4S4 — CID 160740009

About 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-[4-(4-methylpiperazin-1-yl)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-13-propan-2-yl-10-(4-pyridin-4-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-[4-(4-methylpiperazin-1-yl)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-13-propan-2-yl-10-(4-pyridin-4-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (PubChem CID 160740009) has the molecular formula C105H97BrCl3N19O4S4 and a molecular weight of 2003.59 g/mol. Its IUPAC name is 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-[4-(4-methylpiperazin-1-yl)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-13-propan-2-yl-10-(4-pyridin-4-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.

Molecular Properties

• Compound Name: 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-[4-(4-methylpiperazin-1-yl)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-13-propan-2-yl-10-(4-pyridin-4-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
• PubChem CID: 160740009
• Molecular Formula: C105H97BrCl3N19O4S4
• Molecular Weight: 2003.59 g/mol
• Exact Mass: 1999.51
• IUPAC Name: 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-[4-(4-methylpiperazin-1-yl)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-13-propan-2-yl-10-(4-pyridin-4-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
• SMILES: CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(-c4cncnc4)cc3)N2C1=S.CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Cl)cc34)C(c3ccc(-c4ccncc4)cc3)N2C1=S.CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Cl)cc34)C(c3ccc(-n4ccnc4)cc3)N2C1=S.CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Cl)cc34)C(c3ccc(N4CCN(C)CC4)cc3)N2C1=S
• InChI: InChI=1S/C27H30ClN5OS.C27H23ClN4OS.C26H22BrN5OS.C25H22ClN5OS/c1-16(2)32-26(34)23-15-21-20-14-18(28)6-9-22(20)29-24(21)25(33(23)27(32)35)17-4-7-19(8-5-17)31-12-10-30(3)11-13-31;1-15(2)31-26(33)23-14-21-20-13-19(28)7-8-22(20)30-24(21)25(32(23)27(31)34)18-5-3-16(4-6-18)17-9-11-29-12-10-17;1-14(2)31-25(33)22-10-20-19-9-18(27)7-8-21(19)30-23(20)24(32(22)26(31)34)16-5-3-15(4-6-16)17-11-28-13-29-12-17;1-14(2)30-24(32)21-12-19-18-11-16(26)5-8-20(18)28-22(19)23(31(21)25(30)33)15-3-6-17(7-4-15)29-10-9-27-13-29/h4-9,14,16,23,25,29H,10-13,15H2,1-3H3;3-13,15,23,25,30H,14H2,1-2H3;3-9,11-14,22,24,30H,10H2,1-2H3;3-11,13-14,21,23,28H,12H2,1-2H3
• InChIKey: RVLJARLCTADZOQ-UHFFFAOYSA-N
• XLogP: 20.26
• TPSA: 220.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.59
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-[4-(4-methylpiperazin-1-yl)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-13-propan-2-yl-10-(4-pyridin-4-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

The IUPAC name of 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-[4-(4-methylpiperazin-1-yl)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-13-propan-2-yl-10-(4-pyridin-4-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 160740009) is 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-[4-(4-methylpiperazin-1-yl)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-13-propan-2-yl-10-(4-pyridin-4-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.

What is the SMILES notation for 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-[4-(4-methylpiperazin-1-yl)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-13-propan-2-yl-10-(4-pyridin-4-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

The canonical SMILES for 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-[4-(4-methylpiperazin-1-yl)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-13-propan-2-yl-10-(4-pyridin-4-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(-c4cncnc4)cc3)N2C1=S.CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Cl)cc34)C(c3ccc(-c4ccncc4)cc3)N2C1=S.CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Cl)cc34)C(c3ccc(-n4ccnc4)cc3)N2C1=S.CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Cl)cc34)C(c3ccc(N4CCN(C)CC4)cc3)N2C1=S.

What is the InChIKey of 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-[4-(4-methylpiperazin-1-yl)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-13-propan-2-yl-10-(4-pyridin-4-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

The InChIKey is RVLJARLCTADZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5OS.C27H23ClN4OS.C26H22BrN5OS.C25H22ClN5OS/c1-16(2)32-26(34)23-15-21-20-14-18(28)6-9-22(20)29-24(21)25(33(23)27(32)35)17-4-7-19(8-5-17)31-12-10-30(3)11-13-31;1-15(2)31-26(33)23-14-21-20-13-19(28)7-8-22(20)30-24(21)25(32(23)27(31)34)18-5-3-16(4-6-18)17-9-11-29-12-10-17;1-14(2)31-25(33)22-10-20-19-9-18(27)7-8-21(19)30-23(20)24(32(22)26(31)34)16-5-3-15(4-6-16)17-11-28-13-29-12-17;1-14(2)30-24(32)21-12-19-18-11-16(26)5-8-20(18)28-22(19)23(31(21)25(30)33)15-3-6-17(7-4-15)29-10-9-27-13-29/h4-9,14,16,23,25,29H,10-13,15H2,1-3H3;3-13,15,23,25,30H,14H2,1-2H3;3-9,11-14,22,24,30H,10H2,1-2H3;3-11,13-14,21,23,28H,12H2,1-2H3.

What are the key properties of 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-[4-(4-methylpiperazin-1-yl)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-13-propan-2-yl-10-(4-pyridin-4-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-[4-(4-methylpiperazin-1-yl)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-13-propan-2-yl-10-(4-pyridin-4-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one has a molecular weight of 2003.59 g/mol, XLogP of 20.26, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-13-propan-2-yl-10-(4-pyrimidin-5-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-(4-imidazol-1-ylphenyl)-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-10-[4-(4-methylpiperazin-1-yl)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-chloro-13-propan-2-yl-10-(4-pyridin-4-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is sourced from PubChem (CID 160740009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).