2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid

C20H19N3O5S — CID 137458930

IUPAC2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid
SMILESCCN(CC)c1ccc2cc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c(=O)oc2c1
InChIInChI=1S/C20H19N3O5S/c1-3-23(4-2)13-6-5-12-9-15(20(24)28-18(12)10-13)19-21-16-8-7-14(29(25,26)27)11-17(16)22-19/h5-11H,3-4H2,1-2H3,(H,21,22)(H,25,26,27)
InChIKeyKOJMVXKDTAKKBZ-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.43
Rot. Bonds5

About 2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid

2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid (PubChem CID 137458930) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid
PubChem CID137458930
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid
SMILESCCN(CC)c1ccc2cc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c(=O)oc2c1
InChIInChI=1S/C20H19N3O5S/c1-3-23(4-2)13-6-5-12-9-15(20(24)28-18(12)10-13)19-21-16-8-7-14(29(25,26)27)11-17(16)22-19/h5-11H,3-4H2,1-2H3,(H,21,22)(H,25,26,27)
InChIKeyKOJMVXKDTAKKBZ-UHFFFAOYSA-N
XLogP3.43
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
CID 101459729
sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate
CID 135777631
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 146405991
3-(1H-benzimidazol-2-yl)-7-[bis(prop-2-enyl)amino]chromen-2-one
CID 88718489
3-(1H-benzimidazol-2-yl)-7-[di(propan-2-yl)amino]chromen-2-one
CID 142605433
7-(diethylamino)-3-(1,3,4-oxadiazol-2-yl)chromen-2-one
CID 10708251
7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane
CID 142382157
7-(diethylamino)-3-pyridin-3-ylchromen-2-one
CID 89474400
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
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-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
CID 157229174
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 10519425

Frequently Asked Questions

What is the IUPAC name of 2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid?
The IUPAC name of 2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid (CID 137458930) is 2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid.
What is the SMILES notation for 2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid?
The canonical SMILES for 2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid is CCN(CC)c1ccc2cc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c(=O)oc2c1.
What is the InChIKey of 2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid?
The InChIKey is KOJMVXKDTAKKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-3-23(4-2)13-6-5-12-9-15(20(24)28-18(12)10-13)19-21-16-8-7-14(29(25,26)27)11-17(16)22-19/h5-11H,3-4H2,1-2H3,(H,21,22)(H,25,26,27).
What are the key properties of 2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid?
2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid has a molecular weight of 413.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 137458930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).