methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate

C24H20N6O7S — CID 59802574

IUPACmethyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
InChIInChI=1S/C24H20N6O7S/c1-36-24(33)14-4-2-3-5-18(14)38(34,35)30-16-10-25-21-20(16)27-12-28-22(21)23(32)26-9-13-6-7-17-15(8-13)29-19(31)11-37-17/h2-8,10,12,25,30H,9,11H2,1H3,(H,26,32)(H,29,31)
InChIKeyHXKNTAKXHSUXSU-UHFFFAOYSA-N
MW536.53 g/mol
LogP1.81
Rot. Bonds7

About methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate

methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate (PubChem CID 59802574) has the molecular formula C24H20N6O7S and a molecular weight of 536.53 g/mol. Its IUPAC name is methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate
PubChem CID59802574
Molecular FormulaC24H20N6O7S
Molecular Weight536.53 g/mol
Exact Mass536.11
IUPAC Namemethyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
InChIInChI=1S/C24H20N6O7S/c1-36-24(33)14-4-2-3-5-18(14)38(34,35)30-16-10-25-21-20(16)27-12-28-22(21)23(32)26-9-13-6-7-17-15(8-13)29-19(31)11-37-17/h2-8,10,12,25,30H,9,11H2,1H3,(H,26,32)(H,29,31)
InChIKeyHXKNTAKXHSUXSU-UHFFFAOYSA-N
XLogP1.81
TPSA181.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate with MolForge

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Related Compounds

N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[2-(trifluoromethoxy)phenyl]sulfonylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802520
7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802588
7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methyl 2-chlorosulfonylbenzoate;hydrochloride
CID 160908087
7-[(4-methoxyphenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802579
2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid
CID 59802567
7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802526
7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59461511
7-(2,2-dimethylpropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59460934
7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802156
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
7-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 158710592
7-N-[(3-methoxyphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801955

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate (CID 59802574) is methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.
What is the InChIKey of methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate?
The InChIKey is HXKNTAKXHSUXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O7S/c1-36-24(33)14-4-2-3-5-18(14)38(34,35)30-16-10-25-21-20(16)27-12-28-22(21)23(32)26-9-13-6-7-17-15(8-13)29-19(31)11-37-17/h2-8,10,12,25,30H,9,11H2,1H3,(H,26,32)(H,29,31).
What are the key properties of methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate?
methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate has a molecular weight of 536.53 g/mol, XLogP of 1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate is sourced from PubChem (CID 59802574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).