4-(4-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-3-ium-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,2-oxazol-3-yl)butan-1-one;4-amino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxyquinazoline-2-thione;4-(2-benzylsulfanyl-4-imino-6,7-dimethoxyquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;ethyl 2-[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate;4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;chloride

C165H165ClN30O25S7 — CID 160655608

About 4-(4-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-3-ium-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,2-oxazol-3-yl)butan-1-one;4-amino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxyquinazoline-2-thione;4-(2-benzylsulfanyl-4-imino-6,7-dimethoxyquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;ethyl 2-[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate;4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;chloride

4-(4-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-3-ium-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,2-oxazol-3-yl)butan-1-one;4-amino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxyquinazoline-2-thione;4-(2-benzylsulfanyl-4-imino-6,7-dimethoxyquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;ethyl 2-[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate;4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;chloride (PubChem CID 160655608) has the molecular formula C165H165ClN30O25S7 and a molecular weight of 3228.24 g/mol. Its IUPAC name is 4-(4-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-3-ium-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,2-oxazol-3-yl)butan-1-one;4-amino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxyquinazoline-2-thione;4-(2-benzylsulfanyl-4-imino-6,7-dimethoxyquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;ethyl 2-[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate;4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;chloride.

Molecular Properties

• Compound Name: 4-(4-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-3-ium-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,2-oxazol-3-yl)butan-1-one;4-amino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxyquinazoline-2-thione;4-(2-benzylsulfanyl-4-imino-6,7-dimethoxyquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;ethyl 2-[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate;4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;chloride
• PubChem CID: 160655608
• Molecular Formula: C165H165ClN30O25S7
• Molecular Weight: 3228.24 g/mol
• Exact Mass: 3225.03
• IUPAC Name: 4-(4-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-3-ium-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,2-oxazol-3-yl)butan-1-one;4-amino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxyquinazoline-2-thione;4-(2-benzylsulfanyl-4-imino-6,7-dimethoxyquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;ethyl 2-[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate;4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;chloride
• SMILES: COc1cc2[nH]c(=S)[n+](CCCC(=O)c3nnc(-c4ccccc4)o3)c(N)c2cc1OC.COc1cc2nc(=S)n(CCCC(=O)c3cc(-c4ccccc4)on3)c(N)c2cc1OC.COc1cc2nc(=S)n(CCCC(=O)c3nnc(-c4ccccc4)o3)c(N)c2cc1OC.COc1cc2nc(=S)n(CCc3c[nH]c4ccccc34)c(N)c2cc1OC.[Cl-].[H]/N=c1/c2cc(OC)c(OC)cc2nc(SC)n1CCCC(=O)c1cc2ccccc2[nH]1.[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCC(=O)OCC)n1CCCC(=O)c1cc2ccccc2[nH]1.[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2ccccc2)n1CCCC(=O)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C29H28N4O3S.C26H28N4O5S.C23H22N4O4S.C23H24N4O3S.2C22H21N5O4S.C20H20N4O2S.ClH/c1-35-26-16-21-23(17-27(26)36-2)32-29(37-18-19-9-4-3-5-10-19)33(28(21)30)14-8-13-25(34)24-15-20-11-6-7-12-22(20)31-24;1-4-35-24(32)15-36-26-29-19-14-23(34-3)22(33-2)13-17(19)25(27)30(26)11-7-10-21(31)20-12-16-8-5-6-9-18(16)28-20;1-29-20-11-15-16(12-21(20)30-2)25-23(32)27(22(15)24)10-6-9-18(28)17-13-19(31-26-17)14-7-4-3-5-8-14;1-29-20-12-15-17(13-21(20)30-2)26-23(31-3)27(22(15)24)10-6-9-19(28)18-11-14-7-4-5-8-16(14)25-18;2*1-29-17-11-14-15(12-18(17)30-2)24-22(32)27(19(14)23)10-6-9-16(28)21-26-25-20(31-21)13-7-4-3-5-8-13;1-25-17-9-14-16(10-18(17)26-2)23-20(27)24(19(14)21)8-7-12-11-22-15-6-4-3-5-13(12)15;/h3-7,9-12,15-17,30-31H,8,13-14,18H2,1-2H3;5-6,8-9,12-14,27-28H,4,7,10-11,15H2,1-3H3;3-5,7-8,11-13H,6,9-10,24H2,1-2H3;4-5,7-8,11-13,24-25H,6,9-10H2,1-3H3;3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,23,24,32);3-5,7-8,11-12H,6,9-10,23H2,1-2H3;3-6,9-11,22H,7-8,21H2,1-2H3;1H/b30-28-;27-25-;;24-22-
• InChIKey: WMTYZXCXNOFQDD-JXADTIGRSA-N
• XLogP: 28.05
• TPSA: 727.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 56
• Rotatable Bonds: 58
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3228.24
LogP ≤ 5	28.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-3-ium-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,2-oxazol-3-yl)butan-1-one;4-amino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxyquinazoline-2-thione;4-(2-benzylsulfanyl-4-imino-6,7-dimethoxyquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;ethyl 2-[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate;4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;chloride?

The IUPAC name of 4-(4-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-3-ium-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,2-oxazol-3-yl)butan-1-one;4-amino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxyquinazoline-2-thione;4-(2-benzylsulfanyl-4-imino-6,7-dimethoxyquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;ethyl 2-[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate;4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;chloride (CID 160655608) is 4-(4-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-3-ium-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,2-oxazol-3-yl)butan-1-one;4-amino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxyquinazoline-2-thione;4-(2-benzylsulfanyl-4-imino-6,7-dimethoxyquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;ethyl 2-[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate;4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;chloride.

What is the SMILES notation for 4-(4-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-3-ium-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,2-oxazol-3-yl)butan-1-one;4-amino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxyquinazoline-2-thione;4-(2-benzylsulfanyl-4-imino-6,7-dimethoxyquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;ethyl 2-[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate;4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;chloride?

The canonical SMILES for 4-(4-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-3-ium-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,2-oxazol-3-yl)butan-1-one;4-amino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxyquinazoline-2-thione;4-(2-benzylsulfanyl-4-imino-6,7-dimethoxyquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;ethyl 2-[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate;4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;chloride is COc1cc2[nH]c(=S)[n+](CCCC(=O)c3nnc(-c4ccccc4)o3)c(N)c2cc1OC.COc1cc2nc(=S)n(CCCC(=O)c3cc(-c4ccccc4)on3)c(N)c2cc1OC.COc1cc2nc(=S)n(CCCC(=O)c3nnc(-c4ccccc4)o3)c(N)c2cc1OC.COc1cc2nc(=S)n(CCc3c[nH]c4ccccc34)c(N)c2cc1OC.[Cl-].[H]/N=c1/c2cc(OC)c(OC)cc2nc(SC)n1CCCC(=O)c1cc2ccccc2[nH]1.[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCC(=O)OCC)n1CCCC(=O)c1cc2ccccc2[nH]1.[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2ccccc2)n1CCCC(=O)c1cc2ccccc2[nH]1.

What is the InChIKey of 4-(4-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-3-ium-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,2-oxazol-3-yl)butan-1-one;4-amino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxyquinazoline-2-thione;4-(2-benzylsulfanyl-4-imino-6,7-dimethoxyquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;ethyl 2-[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate;4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;chloride?

The InChIKey is WMTYZXCXNOFQDD-JXADTIGRSA-N. The full InChI is InChI=1S/C29H28N4O3S.C26H28N4O5S.C23H22N4O4S.C23H24N4O3S.2C22H21N5O4S.C20H20N4O2S.ClH/c1-35-26-16-21-23(17-27(26)36-2)32-29(37-18-19-9-4-3-5-10-19)33(28(21)30)14-8-13-25(34)24-15-20-11-6-7-12-22(20)31-24;1-4-35-24(32)15-36-26-29-19-14-23(34-3)22(33-2)13-17(19)25(27)30(26)11-7-10-21(31)20-12-16-8-5-6-9-18(16)28-20;1-29-20-11-15-16(12-21(20)30-2)25-23(32)27(22(15)24)10-6-9-18(28)17-13-19(31-26-17)14-7-4-3-5-8-14;1-29-20-12-15-17(13-21(20)30-2)26-23(31-3)27(22(15)24)10-6-9-19(28)18-11-14-7-4-5-8-16(14)25-18;2*1-29-17-11-14-15(12-18(17)30-2)24-22(32)27(19(14)23)10-6-9-16(28)21-26-25-20(31-21)13-7-4-3-5-8-13;1-25-17-9-14-16(10-18(17)26-2)23-20(27)24(19(14)21)8-7-12-11-22-15-6-4-3-5-13(12)15;/h3-7,9-12,15-17,30-31H,8,13-14,18H2,1-2H3;5-6,8-9,12-14,27-28H,4,7,10-11,15H2,1-3H3;3-5,7-8,11-13H,6,9-10,24H2,1-2H3;4-5,7-8,11-13,24-25H,6,9-10H2,1-3H3;3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,23,24,32);3-5,7-8,11-12H,6,9-10,23H2,1-2H3;3-6,9-11,22H,7-8,21H2,1-2H3;1H/b30-28-;27-25-;;24-22-;;;;.

What are the key properties of 4-(4-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-3-ium-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,2-oxazol-3-yl)butan-1-one;4-amino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxyquinazoline-2-thione;4-(2-benzylsulfanyl-4-imino-6,7-dimethoxyquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;ethyl 2-[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate;4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;chloride?

4-(4-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-3-ium-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,2-oxazol-3-yl)butan-1-one;4-amino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxyquinazoline-2-thione;4-(2-benzylsulfanyl-4-imino-6,7-dimethoxyquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;ethyl 2-[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate;4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;chloride has a molecular weight of 3228.24 g/mol, XLogP of 28.05, 58 rotatable bonds, 12 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-3-ium-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(5-phenyl-1,2-oxazol-3-yl)butan-1-one;4-amino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxyquinazoline-2-thione;4-(2-benzylsulfanyl-4-imino-6,7-dimethoxyquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;ethyl 2-[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate;4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one;chloride is sourced from PubChem (CID 160655608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).