2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate

C16H11BrN3O5S- — CID 40737033

IUPAC2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate
SMILESCCOC(=O)c1nn(-c2ccccc2C(=O)[O-])c(=O)c2c(N)sc(Br)c12
InChIInChI=1S/C16H12BrN3O5S/c1-2-25-16(24)11-9-10(13(18)26-12(9)17)14(21)20(19-11)8-6-4-3-5-7(8)15(22)23/h3-6H,2,18H2,1H3,(H,22,23)/p-1
InChIKeyMIFSTYDQGOQSCL-UHFFFAOYSA-M
MW437.25 g/mol
LogP1.33
Rot. Bonds4

About 2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate

2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate (PubChem CID 40737033) has the molecular formula C16H11BrN3O5S- and a molecular weight of 437.25 g/mol. Its IUPAC name is 2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate.

Molecular Properties

Compound Name2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate
PubChem CID40737033
Molecular FormulaC16H11BrN3O5S-
Molecular Weight437.25 g/mol
Exact Mass435.96
IUPAC Name2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate
SMILESCCOC(=O)c1nn(-c2ccccc2C(=O)[O-])c(=O)c2c(N)sc(Br)c12
InChIInChI=1S/C16H12BrN3O5S/c1-2-25-16(24)11-9-10(13(18)26-12(9)17)14(21)20(19-11)8-6-4-3-5-7(8)15(22)23/h3-6H,2,18H2,1H3,(H,22,23)/p-1
InChIKeyMIFSTYDQGOQSCL-UHFFFAOYSA-M
XLogP1.33
TPSA127.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate with MolForge

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Related Compounds

2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate
CID 3376847
methyl 5-amino-7-methyl-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 2814245
ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818423
ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361829
ethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818451
ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate
CID 3778428
ethyl 5-amino-3-[4-(methylamino)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 71238798
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
ethyl 3-(2-fluorophenyl)-5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030982
ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818417
ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 71603592
ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate
CID 16874282

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate?
The IUPAC name of 2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate (CID 40737033) is 2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate.
What is the SMILES notation for 2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate?
The canonical SMILES for 2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate is CCOC(=O)c1nn(-c2ccccc2C(=O)[O-])c(=O)c2c(N)sc(Br)c12.
What is the InChIKey of 2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate?
The InChIKey is MIFSTYDQGOQSCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12BrN3O5S/c1-2-25-16(24)11-9-10(13(18)26-12(9)17)14(21)20(19-11)8-6-4-3-5-7(8)15(22)23/h3-6H,2,18H2,1H3,(H,22,23)/p-1.
What are the key properties of 2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate?
2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate has a molecular weight of 437.25 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxothieno[3,4-d]pyridazin-3-yl)benzoate is sourced from PubChem (CID 40737033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).