(3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate

C26H24IN3O6S2 — CID 56838605

IUPAC(3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate
SMILESCCOC(=O)c1ncn2c1CN(C)C(=O)c1cc([I+]c3ccsc3)ccc1-2.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H17IN3O3S.C7H8O3S/c1-3-26-19(25)17-16-9-22(2)18(24)14-8-12(20-13-6-7-27-10-13)4-5-15(14)23(16)11-21-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10-11H,3,9H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyRDZAZPKYZCTWEX-UHFFFAOYSA-M
MW665.53 g/mol
LogP0.72
Rot. Bonds5

About (3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate

(3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate (PubChem CID 56838605) has the molecular formula C26H24IN3O6S2 and a molecular weight of 665.53 g/mol. Its IUPAC name is (3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate
PubChem CID56838605
Molecular FormulaC26H24IN3O6S2
Molecular Weight665.53 g/mol
Exact Mass665.02
IUPAC Name(3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate
SMILESCCOC(=O)c1ncn2c1CN(C)C(=O)c1cc([I+]c3ccsc3)ccc1-2.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H17IN3O3S.C7H8O3S/c1-3-26-19(25)17-16-9-22(2)18(24)14-8-12(20-13-6-7-27-10-13)4-5-15(14)23(16)11-21-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10-11H,3,9H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyRDZAZPKYZCTWEX-UHFFFAOYSA-M
XLogP0.72
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.53
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 8-amino-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 11771025
ethyl 8-bromo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10737466
2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 175431731
ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate
CID 71521516
3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71214680
ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 176810908
tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10066952
5,8-dimethyl-3-(2-oxopropyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 70880369
tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10808192
ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 54457585
5,8-dimethyl-3-(methylamino)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 70880371
ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71207698

Frequently Asked Questions

What is the IUPAC name of (3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate?
The IUPAC name of (3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate (CID 56838605) is (3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate.
What is the SMILES notation for (3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate?
The canonical SMILES for (3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate is CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc([I+]c3ccsc3)ccc1-2.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate?
The InChIKey is RDZAZPKYZCTWEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17IN3O3S.C7H8O3S/c1-3-26-19(25)17-16-9-22(2)18(24)14-8-12(20-13-6-7-27-10-13)4-5-15(14)23(16)11-21-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10-11H,3,9H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate?
(3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate has a molecular weight of 665.53 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxycarbonyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl)-thiophen-3-yliodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 56838605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).