2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C137H144Cl3N17O15S12 — CID 158149408

About 2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 158149408) has the molecular formula C137H144Cl3N17O15S12 and a molecular weight of 2759.93 g/mol. Its IUPAC name is 2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
• PubChem CID: 158149408
• Molecular Formula: C137H144Cl3N17O15S12
• Molecular Weight: 2759.93 g/mol
• Exact Mass: 2755.67
• IUPAC Name: 2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
• SMILES: C.CC(=O)c1sccc1/N=C/C=S.CCCCn1c(=S)[nH]c2ccccc2c1=O.CCCCn1c(SCc2cc(C)ccc2C)nc2ccccc2c1=O.Cc1ccc(C)c(CCl)c1.Cc1ccc(C)c(CCl)c1.Cc1ccc(C)c(CCl)c1.Cc1ccc(C)c(CSc2nc3ccsc3c(=O)n2CCC(=O)O)c1.Cc1ccc(C)c(CSc2nc3ccsc3c(=O)n2Cc2cccnc2)c1.NCc1cccnc1.O=C(O)CCn1c(=S)[nH]c2ccsc2c1=O.O=C=O.O=C=O.O=c1c2sccc2[nH]c(=S)n1Cc1cccnc1
• InChI: InChI=1S/C21H19N3OS2.C21H24N2OS.C18H18N2O3S2.C12H9N3OS2.C12H14N2OS.3C9H11Cl.C9H8N2O3S2.C8H7NOS2.C6H8N2.2CO2.CH4/c1-14-5-6-15(2)17(10-14)13-27-21-23-18-7-9-26-19(18)20(25)24(21)12-16-4-3-8-22-11-16;1-4-5-12-23-20(24)18-8-6-7-9-19(18)22-21(23)25-14-17-13-15(2)10-11-16(17)3;1-11-3-4-12(2)13(9-11)10-25-18-19-14-6-8-24-16(14)17(23)20(18)7-5-15(21)22;16-11-10-9(3-5-18-10)14-12(17)15(11)7-8-2-1-4-13-6-8;1-2-3-8-14-11(15)9-6-4-5-7-10(9)13-12(14)16;3*1-7-3-4-8(2)9(5-7)6-10;12-6(13)1-3-11-8(14)7-5(2-4-16-7)10-9(11)15;1-6(10)8-7(2-5-12-8)9-3-4-11;7-4-6-2-1-3-8-5-6;2*2-1-3;/h3-11H,12-13H2,1-2H3;6-11,13H,4-5,12,14H2,1-3H3;3-4,6,8-9H,5,7,10H2,1-2H3,(H,21,22);1-6H,7H2,(H,14,17);4-7H,2-3,8H2,1H3,(H,13,16);3*3-5H,6H2,1-2H3;2,4H,1,3H2,(H,10,15)(H,12,13);2-5H,1H3;1-3,5H,4,7H2;;;1H4/b;;;;;;;;;9-3+
• InChIKey: FUXLYUHFEBZIJU-MAVBFDFLSA-N
• XLogP: 32.57
• TPSA: 455.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 32
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2759.93
LogP ≤ 5	32.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?

The IUPAC name of 2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 158149408) is 2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for 2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is C.CC(=O)c1sccc1/N=C/C=S.CCCCn1c(=S)[nH]c2ccccc2c1=O.CCCCn1c(SCc2cc(C)ccc2C)nc2ccccc2c1=O.Cc1ccc(C)c(CCl)c1.Cc1ccc(C)c(CCl)c1.Cc1ccc(C)c(CCl)c1.Cc1ccc(C)c(CSc2nc3ccsc3c(=O)n2CCC(=O)O)c1.Cc1ccc(C)c(CSc2nc3ccsc3c(=O)n2Cc2cccnc2)c1.NCc1cccnc1.O=C(O)CCn1c(=S)[nH]c2ccsc2c1=O.O=C=O.O=C=O.O=c1c2sccc2[nH]c(=S)n1Cc1cccnc1.

What is the InChIKey of 2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?

The InChIKey is FUXLYUHFEBZIJU-MAVBFDFLSA-N. The full InChI is InChI=1S/C21H19N3OS2.C21H24N2OS.C18H18N2O3S2.C12H9N3OS2.C12H14N2OS.3C9H11Cl.C9H8N2O3S2.C8H7NOS2.C6H8N2.2CO2.CH4/c1-14-5-6-15(2)17(10-14)13-27-21-23-18-7-9-26-19(18)20(25)24(21)12-16-4-3-8-22-11-16;1-4-5-12-23-20(24)18-8-6-7-9-19(18)22-21(23)25-14-17-13-15(2)10-11-16(17)3;1-11-3-4-12(2)13(9-11)10-25-18-19-14-6-8-24-16(14)17(23)20(18)7-5-15(21)22;16-11-10-9(3-5-18-10)14-12(17)15(11)7-8-2-1-4-13-6-8;1-2-3-8-14-11(15)9-6-4-5-7-10(9)13-12(14)16;3*1-7-3-4-8(2)9(5-7)6-10;12-6(13)1-3-11-8(14)7-5(2-4-16-7)10-9(11)15;1-6(10)8-7(2-5-12-8)9-3-4-11;7-4-6-2-1-3-8-5-6;2*2-1-3;/h3-11H,12-13H2,1-2H3;6-11,13H,4-5,12,14H2,1-3H3;3-4,6,8-9H,5,7,10H2,1-2H3,(H,21,22);1-6H,7H2,(H,14,17);4-7H,2-3,8H2,1H3,(H,13,16);3*3-5H,6H2,1-2H3;2,4H,1,3H2,(H,10,15)(H,12,13);2-5H,1H3;1-3,5H,4,7H2;;;1H4/b;;;;;;;;;9-3+;;;;.

What are the key properties of 2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?

2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 2759.93 g/mol, XLogP of 32.57, 32 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 158149408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).