acetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C44H46N3O9S+ — CID 160580120

IUPACacetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCC(=O)OCOC(=O)c1cc2ccc(NC(C)=S)cc2oc1=O.CCN(CC)c1ccc2c(-c3ccc(C)cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C29H32N2O3.C15H13NO6S/c1-6-30(7-2)20-11-14-23-26(17-20)34-27-18-21(31(8-3)9-4)12-15-24(27)28(23)22-13-10-19(5)16-25(22)29(32)33;1-8(23)16-11-4-3-10-5-12(15(19)22-13(10)6-11)14(18)21-7-20-9(2)17/h10-18H,6-9H2,1-5H3;3-6H,7H2,1-2H3,(H,16,23)/p+1
InChIKeyRBRBNLMEYHEUOG-UHFFFAOYSA-O
MW792.93 g/mol
LogP8.10
Rot. Bonds11

About acetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

acetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 160580120) has the molecular formula C44H46N3O9S+ and a molecular weight of 792.93 g/mol. Its IUPAC name is acetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Nameacetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID160580120
Molecular FormulaC44H46N3O9S+
Molecular Weight792.93 g/mol
Exact Mass792.29
IUPAC Nameacetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCC(=O)OCOC(=O)c1cc2ccc(NC(C)=S)cc2oc1=O.CCN(CC)c1ccc2c(-c3ccc(C)cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C29H32N2O3.C15H13NO6S/c1-6-30(7-2)20-11-14-23-26(17-20)34-27-18-21(31(8-3)9-4)12-15-24(27)28(23)22-13-10-19(5)16-25(22)29(32)33;1-8(23)16-11-4-3-10-5-12(15(19)22-13(10)6-11)14(18)21-7-20-9(2)17/h10-18H,6-9H2,1-5H3;3-6H,7H2,1-2H3,(H,16,23)/p+1
InChIKeyRBRBNLMEYHEUOG-UHFFFAOYSA-O
XLogP8.10
TPSA151.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.93
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102112383
[9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102112388
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine
CID 144937716

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of acetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 160580120) is acetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for acetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for acetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CC(=O)OCOC(=O)c1cc2ccc(NC(C)=S)cc2oc1=O.CCN(CC)c1ccc2c(-c3ccc(C)cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of acetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is RBRBNLMEYHEUOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32N2O3.C15H13NO6S/c1-6-30(7-2)20-11-14-23-26(17-20)34-27-18-21(31(8-3)9-4)12-15-24(27)28(23)22-13-10-19(5)16-25(22)29(32)33;1-8(23)16-11-4-3-10-5-12(15(19)22-13(10)6-11)14(18)21-7-20-9(2)17/h10-18H,6-9H2,1-5H3;3-6H,7H2,1-2H3,(H,16,23)/p+1.
What are the key properties of acetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
acetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 792.93 g/mol, XLogP of 8.10, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 160580120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).