3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid

C170H128N12O16S4 — CID 159557340

About 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid

3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid (PubChem CID 159557340) has the molecular formula C170H128N12O16S4 and a molecular weight of 2723.23 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
• PubChem CID: 159557340
• Molecular Formula: C170H128N12O16S4
• Molecular Weight: 2723.23 g/mol
• Exact Mass: 2720.85
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
• SMILES: C.C.C#CC#CC#C.C#CC#CC#CC.C#CC#CC#CS.CC#CC#CC#CS.CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CCOC(=O)c1cc2ccc(N(c3ccccc3)c3ccccc3)cc2oc1=O.O=C(O)c1cc2ccc(N(c3ccccc3)c3ccccc3)cc2oc1=O.O=c1oc2cc(N(c3ccccc3)c3ccccc3)ccc2cc1-c1nc2ccccc2[nH]1.O=c1oc2cc(N(c3ccccc3)c3ccccc3)ccc2cc1-c1nc2ccccc2s1
• InChI: InChI=1S/C28H19N3O2.C28H18N2O2S.C24H19NO4.C22H15NO4.C20H19N3O2.C20H18N2O2S.C7H4S.C7H4.C6H2S.C6H2.2CH4/c32-28-23(27-29-24-13-7-8-14-25(24)30-27)17-19-15-16-22(18-26(19)33-28)31(20-9-3-1-4-10-20)21-11-5-2-6-12-21;31-28-23(27-29-24-13-7-8-14-26(24)33-27)17-19-15-16-22(18-25(19)32-28)30(20-9-3-1-4-10-20)21-11-5-2-6-12-21;1-2-28-23(26)21-15-17-13-14-20(16-22(17)29-24(21)27)25(18-9-5-3-6-10-18)19-11-7-4-8-12-19;24-21(25)19-13-15-11-12-18(14-20(15)27-22(19)26)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-2-3-4-5-6-7-8;1-3-5-7-6-4-2;1-2-3-4-5-6-7;1-3-5-6-4-2;;/h1-18H,(H,29,30);1-18H;3-16H,2H2,1H3;1-14H,(H,24,25);5-12H,3-4H2,1-2H3,(H,21,22);5-12H,3-4H2,1-2H3;8H,1H3;1H,2H3;1,7H;1-2H;2*1H4
• InChIKey: MGDVENPVQFEHLV-UHFFFAOYSA-N
• XLogP: 37.44
• TPSA: 347.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2723.23
LogP ≤ 5	37.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid (CID 159557340) is 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid is C.C.C#CC#CC#C.C#CC#CC#CC.C#CC#CC#CS.CC#CC#CC#CS.CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CCOC(=O)c1cc2ccc(N(c3ccccc3)c3ccccc3)cc2oc1=O.O=C(O)c1cc2ccc(N(c3ccccc3)c3ccccc3)cc2oc1=O.O=c1oc2cc(N(c3ccccc3)c3ccccc3)ccc2cc1-c1nc2ccccc2[nH]1.O=c1oc2cc(N(c3ccccc3)c3ccccc3)ccc2cc1-c1nc2ccccc2s1.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid?

The InChIKey is MGDVENPVQFEHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O2.C28H18N2O2S.C24H19NO4.C22H15NO4.C20H19N3O2.C20H18N2O2S.C7H4S.C7H4.C6H2S.C6H2.2CH4/c32-28-23(27-29-24-13-7-8-14-25(24)30-27)17-19-15-16-22(18-26(19)33-28)31(20-9-3-1-4-10-20)21-11-5-2-6-12-21;31-28-23(27-29-24-13-7-8-14-26(24)33-27)17-19-15-16-22(18-25(19)32-28)30(20-9-3-1-4-10-20)21-11-5-2-6-12-21;1-2-28-23(26)21-15-17-13-14-20(16-22(17)29-24(21)27)25(18-9-5-3-6-10-18)19-11-7-4-8-12-19;24-21(25)19-13-15-11-12-18(14-20(15)27-22(19)26)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-2-3-4-5-6-7-8;1-3-5-7-6-4-2;1-2-3-4-5-6-7;1-3-5-6-4-2;;/h1-18H,(H,29,30);1-18H;3-16H,2H2,1H3;1-14H,(H,24,25);5-12H,3-4H2,1-2H3,(H,21,22);5-12H,3-4H2,1-2H3;8H,1H3;1H,2H3;1,7H;1-2H;2*1H4.

What are the key properties of 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid?

3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid has a molecular weight of 2723.23 g/mol, XLogP of 37.44, 25 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid is sourced from PubChem (CID 159557340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).