9-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-5-oxo-3-prop-2-enylnonanal;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-(2-oxoethyl)pent-4-enamide;[9-[2-carboxy-4-(1,5-dioxopentan-3-ylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;5-(1,5-dioxopentan-3-ylcarbamoyl)-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid

C115H143N14O24S3+ — CID 157422632

About 9-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-5-oxo-3-prop-2-enylnonanal;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-(2-oxoethyl)pent-4-enamide;[9-[2-carboxy-4-(1,5-dioxopentan-3-ylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;5-(1,5-dioxopentan-3-ylcarbamoyl)-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid

9-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-5-oxo-3-prop-2-enylnonanal;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-(2-oxoethyl)pent-4-enamide;[9-[2-carboxy-4-(1,5-dioxopentan-3-ylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;5-(1,5-dioxopentan-3-ylcarbamoyl)-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid (PubChem CID 157422632) has the molecular formula C115H143N14O24S3+ and a molecular weight of 2201.68 g/mol. Its IUPAC name is 9-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-5-oxo-3-prop-2-enylnonanal;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-(2-oxoethyl)pent-4-enamide;[9-[2-carboxy-4-(1,5-dioxopentan-3-ylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;5-(1,5-dioxopentan-3-ylcarbamoyl)-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 9-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-5-oxo-3-prop-2-enylnonanal;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-(2-oxoethyl)pent-4-enamide;[9-[2-carboxy-4-(1,5-dioxopentan-3-ylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;5-(1,5-dioxopentan-3-ylcarbamoyl)-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid
• PubChem CID: 157422632
• Molecular Formula: C115H143N14O24S3+
• Molecular Weight: 2201.68 g/mol
• Exact Mass: 2199.96
• IUPAC Name: 9-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-5-oxo-3-prop-2-enylnonanal;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-(2-oxoethyl)pent-4-enamide;[9-[2-carboxy-4-(1,5-dioxopentan-3-ylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;5-(1,5-dioxopentan-3-ylcarbamoyl)-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid
• SMILES: C=CCC(C)(CC=O)C(=O)NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.C=CCC(CC=O)C(=O)NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.C=CCC(CC=O)CC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.C=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1ccc(C(=O)NC(CC=O)CC=O)cc1C(=O)O.CN(C)c1ccc2c(-c3ccc(C(=O)NC(CC=O)CC=O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C30H29N3O6.C27H21NO7.C21H34N4O4S.C20H32N4O4S.C17H26N2O3S/c1-32(2)20-6-9-23-26(16-20)39-27-17-21(33(3)4)7-10-24(27)28(23)22-8-5-18(15-25(22)30(37)38)29(36)31-19(11-13-34)12-14-35;1-15-2-5-20-23(12-15)35-24-14-18(31)4-7-21(24)25(20)19-6-3-16(13-22(19)27(33)34)26(32)28-17(8-10-29)9-11-30;1-3-9-21(2,10-13-26)19(28)23-12-6-11-22-17(27)8-5-4-7-16-18-15(14-30-16)24-20(29)25-18;1-2-6-14(9-12-25)19(27)22-11-5-10-21-17(26)8-4-3-7-16-18-15(13-29-16)23-20(28)24-18;1-2-5-12(8-9-20)10-13(21)6-3-4-7-15-16-14(11-23-15)18-17(22)19-16/h5-10,13-17,19H,11-12H2,1-4H3,(H-,31,36,37,38);2-7,10-14,17,31H,1,8-9H2,(H,28,32)(H,33,34);3,13,15-16,18H,1,4-12,14H2,2H3,(H,22,27)(H,23,28)(H2,24,25,29);2,12,14-16,18H,1,3-11,13H2,(H,21,26)(H,22,27)(H2,23,24,28);2,9,12,14-16H,1,3-8,10-11H2,(H2,18,19,22)/p+1/t;;15-,16-,18-,21?;14?,15-,16-,18-;12?,14-,15-,16-/m..000/s1
• InChIKey: BPOYHDIFHKPONZ-SGNYGERDSA-O
• XLogP: 10.48
• TPSA: 558.00 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 56
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.68
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-5-oxo-3-prop-2-enylnonanal;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-(2-oxoethyl)pent-4-enamide;[9-[2-carboxy-4-(1,5-dioxopentan-3-ylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;5-(1,5-dioxopentan-3-ylcarbamoyl)-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid?

The IUPAC name of 9-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-5-oxo-3-prop-2-enylnonanal;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-(2-oxoethyl)pent-4-enamide;[9-[2-carboxy-4-(1,5-dioxopentan-3-ylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;5-(1,5-dioxopentan-3-ylcarbamoyl)-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid (CID 157422632) is 9-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-5-oxo-3-prop-2-enylnonanal;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-(2-oxoethyl)pent-4-enamide;[9-[2-carboxy-4-(1,5-dioxopentan-3-ylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;5-(1,5-dioxopentan-3-ylcarbamoyl)-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid.

What is the SMILES notation for 9-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-5-oxo-3-prop-2-enylnonanal;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-(2-oxoethyl)pent-4-enamide;[9-[2-carboxy-4-(1,5-dioxopentan-3-ylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;5-(1,5-dioxopentan-3-ylcarbamoyl)-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid?

The canonical SMILES for 9-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-5-oxo-3-prop-2-enylnonanal;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-(2-oxoethyl)pent-4-enamide;[9-[2-carboxy-4-(1,5-dioxopentan-3-ylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;5-(1,5-dioxopentan-3-ylcarbamoyl)-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid is C=CCC(C)(CC=O)C(=O)NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.C=CCC(CC=O)C(=O)NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.C=CCC(CC=O)CC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.C=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1ccc(C(=O)NC(CC=O)CC=O)cc1C(=O)O.CN(C)c1ccc2c(-c3ccc(C(=O)NC(CC=O)CC=O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of 9-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-5-oxo-3-prop-2-enylnonanal;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-(2-oxoethyl)pent-4-enamide;[9-[2-carboxy-4-(1,5-dioxopentan-3-ylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;5-(1,5-dioxopentan-3-ylcarbamoyl)-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid?

The InChIKey is BPOYHDIFHKPONZ-SGNYGERDSA-O. The full InChI is InChI=1S/C30H29N3O6.C27H21NO7.C21H34N4O4S.C20H32N4O4S.C17H26N2O3S/c1-32(2)20-6-9-23-26(16-20)39-27-17-21(33(3)4)7-10-24(27)28(23)22-8-5-18(15-25(22)30(37)38)29(36)31-19(11-13-34)12-14-35;1-15-2-5-20-23(12-15)35-24-14-18(31)4-7-21(24)25(20)19-6-3-16(13-22(19)27(33)34)26(32)28-17(8-10-29)9-11-30;1-3-9-21(2,10-13-26)19(28)23-12-6-11-22-17(27)8-5-4-7-16-18-15(14-30-16)24-20(29)25-18;1-2-6-14(9-12-25)19(27)22-11-5-10-21-17(26)8-4-3-7-16-18-15(13-29-16)23-20(28)24-18;1-2-5-12(8-9-20)10-13(21)6-3-4-7-15-16-14(11-23-15)18-17(22)19-16/h5-10,13-17,19H,11-12H2,1-4H3,(H-,31,36,37,38);2-7,10-14,17,31H,1,8-9H2,(H,28,32)(H,33,34);3,13,15-16,18H,1,4-12,14H2,2H3,(H,22,27)(H,23,28)(H2,24,25,29);2,12,14-16,18H,1,3-11,13H2,(H,21,26)(H,22,27)(H2,23,24,28);2,9,12,14-16H,1,3-8,10-11H2,(H2,18,19,22)/p+1/t;;15-,16-,18-,21?;14?,15-,16-,18-;12?,14-,15-,16-/m..000/s1.

What are the key properties of 9-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-5-oxo-3-prop-2-enylnonanal;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-(2-oxoethyl)pent-4-enamide;[9-[2-carboxy-4-(1,5-dioxopentan-3-ylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;5-(1,5-dioxopentan-3-ylcarbamoyl)-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid?

9-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-5-oxo-3-prop-2-enylnonanal;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-(2-oxoethyl)pent-4-enamide;[9-[2-carboxy-4-(1,5-dioxopentan-3-ylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;5-(1,5-dioxopentan-3-ylcarbamoyl)-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid has a molecular weight of 2201.68 g/mol, XLogP of 10.48, 56 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-5-oxo-3-prop-2-enylnonanal;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-(2-oxoethyl)pent-4-enamide;[9-[2-carboxy-4-(1,5-dioxopentan-3-ylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;5-(1,5-dioxopentan-3-ylcarbamoyl)-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid is sourced from PubChem (CID 157422632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).