N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-pentylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-[5-(2-propoxyethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)propanamide;1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)pyrrolidin-2-one

C122H122Cl5F5N30O11S15 — CID 161065334

About N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-pentylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-[5-(2-propoxyethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)propanamide;1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)pyrrolidin-2-one

N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-pentylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-[5-(2-propoxyethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)propanamide;1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)pyrrolidin-2-one (PubChem CID 161065334) has the molecular formula C122H122Cl5F5N30O11S15 and a molecular weight of 2937.78 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-pentylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-[5-(2-propoxyethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)propanamide;1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-pentylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-[5-(2-propoxyethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)propanamide;1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)pyrrolidin-2-one
• PubChem CID: 161065334
• Molecular Formula: C122H122Cl5F5N30O11S15
• Molecular Weight: 2937.78 g/mol
• Exact Mass: 2932.41
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-pentylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-[5-(2-propoxyethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)propanamide;1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)pyrrolidin-2-one
• SMILES: CCCCCSc1nn(CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC)c(=S)s1.CCCOCCSc1nn(CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC)c(=S)s1.CCCSc1nn(C(C)C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC)c(=S)s1.CCCSc1nn(C2CCN(c3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4cc3OCC)C2=O)c(=S)s1.CCCSc1nn(CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC)c(=S)s1
• InChI: InChI=1S/C25H26ClFN6O3S3.C25H24ClFN6O2S3.C25H26ClFN6O2S3.C24H24ClFN6O2S3.C23H22ClFN6O2S3/c1-3-7-35-8-9-38-24-32-33(25(37)39-24)13-22(34)31-20-11-16-19(12-21(20)36-4-2)28-14-29-23(16)30-15-5-6-18(27)17(26)10-15;1-3-9-37-24-31-33(25(36)38-24)19-7-8-32(23(19)34)20-11-15-18(12-21(20)35-4-2)28-13-29-22(15)30-14-5-6-17(27)16(26)10-14;1-3-5-6-9-37-24-32-33(25(36)38-24)13-22(34)31-20-11-16-19(12-21(20)35-4-2)28-14-29-23(16)30-15-7-8-18(27)17(26)10-15;1-4-8-36-23-31-32(24(35)37-23)13(3)22(33)30-19-10-15-18(11-20(19)34-5-2)27-12-28-21(15)29-14-6-7-17(26)16(25)9-14;1-3-7-35-22-30-31(23(34)36-22)11-20(32)29-18-9-14-17(10-19(18)33-4-2)26-12-27-21(14)28-13-5-6-16(25)15(24)8-13/h5-6,10-12,14H,3-4,7-9,13H2,1-2H3,(H,31,34)(H,28,29,30);5-6,10-13,19H,3-4,7-9H2,1-2H3,(H,28,29,30);7-8,10-12,14H,3-6,9,13H2,1-2H3,(H,31,34)(H,28,29,30);6-7,9-13H,4-5,8H2,1-3H3,(H,30,33)(H,27,28,29);5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,29,32)(H,26,27,28)
• InChIKey: UDYHYLSMZFPXAF-UHFFFAOYSA-N
• XLogP: 35.16
• TPSA: 470.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 51
• Rotatable Bonds: 54
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2937.78
LogP ≤ 5	35.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-pentylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-[5-(2-propoxyethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)propanamide;1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)pyrrolidin-2-one?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-pentylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-[5-(2-propoxyethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)propanamide;1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)pyrrolidin-2-one (CID 161065334) is N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-pentylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-[5-(2-propoxyethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)propanamide;1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)pyrrolidin-2-one.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-pentylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-[5-(2-propoxyethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)propanamide;1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)pyrrolidin-2-one?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-pentylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-[5-(2-propoxyethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)propanamide;1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)pyrrolidin-2-one is CCCCCSc1nn(CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC)c(=S)s1.CCCOCCSc1nn(CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC)c(=S)s1.CCCSc1nn(C(C)C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC)c(=S)s1.CCCSc1nn(C2CCN(c3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4cc3OCC)C2=O)c(=S)s1.CCCSc1nn(CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC)c(=S)s1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-pentylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-[5-(2-propoxyethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)propanamide;1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)pyrrolidin-2-one?

The InChIKey is UDYHYLSMZFPXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3S3.C25H24ClFN6O2S3.C25H26ClFN6O2S3.C24H24ClFN6O2S3.C23H22ClFN6O2S3/c1-3-7-35-8-9-38-24-32-33(25(37)39-24)13-22(34)31-20-11-16-19(12-21(20)36-4-2)28-14-29-23(16)30-15-5-6-18(27)17(26)10-15;1-3-9-37-24-31-33(25(36)38-24)19-7-8-32(23(19)34)20-11-15-18(12-21(20)35-4-2)28-13-29-22(15)30-14-5-6-17(27)16(26)10-14;1-3-5-6-9-37-24-32-33(25(36)38-24)13-22(34)31-20-11-16-19(12-21(20)35-4-2)28-14-29-23(16)30-15-7-8-18(27)17(26)10-15;1-4-8-36-23-31-32(24(35)37-23)13(3)22(33)30-19-10-15-18(11-20(19)34-5-2)27-12-28-21(15)29-14-6-7-17(26)16(25)9-14;1-3-7-35-22-30-31(23(34)36-22)11-20(32)29-18-9-14-17(10-19(18)33-4-2)26-12-27-21(14)28-13-5-6-16(25)15(24)8-13/h5-6,10-12,14H,3-4,7-9,13H2,1-2H3,(H,31,34)(H,28,29,30);5-6,10-13,19H,3-4,7-9H2,1-2H3,(H,28,29,30);7-8,10-12,14H,3-6,9,13H2,1-2H3,(H,31,34)(H,28,29,30);6-7,9-13H,4-5,8H2,1-3H3,(H,30,33)(H,27,28,29);5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,29,32)(H,26,27,28).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-pentylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-[5-(2-propoxyethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)propanamide;1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)pyrrolidin-2-one?

N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-pentylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-[5-(2-propoxyethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)propanamide;1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)pyrrolidin-2-one has a molecular weight of 2937.78 g/mol, XLogP of 35.16, 54 rotatable bonds, 9 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-pentylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-[5-(2-propoxyethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)acetamide;N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)propanamide;1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 161065334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).