3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile

C124H110N18O15S — CID 159122731

IUPAC3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile
SMILESCCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4c(=O)[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4c(=O)[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C22H18N4O3.C21H18N4O2.C21H19N3O3.C20H19N3O2.C20H18N2O3.C20H18N2O2S/c1-3-26(4-2)13-9-10-14-16(12-23)19(22(28)29-18(14)11-13)20-24-17-8-6-5-7-15(17)21(27)25-20;1-3-25(4-2)13-9-10-14-15(12-22)19(21(26)27-18(14)11-13)20-23-16-7-5-6-8-17(16)24-20;1-3-24(4-2)14-10-9-13-11-16(21(26)27-18(13)12-14)19-22-17-8-6-5-7-15(17)20(25)23-19;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)25-18(13)12-14)19-21-16-7-5-6-8-17(16)24-19;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/h5-11H,3-4H2,1-2H3,(H,24,25,27);5-11H,3-4H2,1-2H3,(H,23,24);5-12H,3-4H2,1-2H3,(H,22,23,25);5-12H,3-4H2,1-2H3,(H,21,22);2*5-12H,3-4H2,1-2H3
InChIKeyKFWZFXRZKDOHPZ-UHFFFAOYSA-N
MW2124.42 g/mol
LogP24.56
Rot. Bonds24

About 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile

3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile (PubChem CID 159122731) has the molecular formula C124H110N18O15S and a molecular weight of 2124.42 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile
PubChem CID159122731
Molecular FormulaC124H110N18O15S
Molecular Weight2124.42 g/mol
Exact Mass2122.81
IUPAC Name3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile
SMILESCCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4c(=O)[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4c(=O)[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C22H18N4O3.C21H18N4O2.C21H19N3O3.C20H19N3O2.C20H18N2O3.C20H18N2O2S/c1-3-26(4-2)13-9-10-14-16(12-23)19(22(28)29-18(14)11-13)20-24-17-8-6-5-7-15(17)21(27)25-20;1-3-25(4-2)13-9-10-14-15(12-22)19(21(26)27-18(14)11-13)20-23-16-7-5-6-8-17(16)24-20;1-3-24(4-2)14-10-9-13-11-16(21(26)27-18(13)12-14)19-22-17-8-6-5-7-15(17)20(25)23-19;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)25-18(13)12-14)19-21-16-7-5-6-8-17(16)24-19;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/h5-11H,3-4H2,1-2H3,(H,24,25,27);5-11H,3-4H2,1-2H3,(H,23,24);5-12H,3-4H2,1-2H3,(H,22,23,25);5-12H,3-4H2,1-2H3,(H,21,22);2*5-12H,3-4H2,1-2H3
InChIKeyKFWZFXRZKDOHPZ-UHFFFAOYSA-N
XLogP24.56
TPSA436.06 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms158
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002124.42
LogP ≤ 524.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile with MolForge

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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-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile (CID 159122731) is 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile is CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4c(=O)[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4c(=O)[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile?
The InChIKey is KFWZFXRZKDOHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3.C21H18N4O2.C21H19N3O3.C20H19N3O2.C20H18N2O3.C20H18N2O2S/c1-3-26(4-2)13-9-10-14-16(12-23)19(22(28)29-18(14)11-13)20-24-17-8-6-5-7-15(17)21(27)25-20;1-3-25(4-2)13-9-10-14-15(12-22)19(21(26)27-18(14)11-13)20-23-16-7-5-6-8-17(16)24-20;1-3-24(4-2)14-10-9-13-11-16(21(26)27-18(13)12-14)19-22-17-8-6-5-7-15(17)20(25)23-19;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)25-18(13)12-14)19-21-16-7-5-6-8-17(16)24-19;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/h5-11H,3-4H2,1-2H3,(H,24,25,27);5-11H,3-4H2,1-2H3,(H,23,24);5-12H,3-4H2,1-2H3,(H,22,23,25);5-12H,3-4H2,1-2H3,(H,21,22);2*5-12H,3-4H2,1-2H3.
What are the key properties of 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile?
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile has a molecular weight of 2124.42 g/mol, XLogP of 24.56, 24 rotatable bonds, 4 hydrogen bond donors, and 30 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-(diethylamino)-2-oxochromene-4-carbonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-quinazolin-4-one;7-(diethylamino)-2-oxo-3-(4-oxo-3H-quinazolin-2-yl)chromene-4-carbonitrile is sourced from PubChem (CID 159122731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).