3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate

C24H25ClN4O8 — CID 162166212

IUPAC3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate
SMILESCCOC(=O)Cl.CCOC(=O)Nc1c(C(N)=O)oc2ccccc12.NC(=O)c1oc2ccccc2c1N
InChIInChI=1S/C12H12N2O4.C9H8N2O2.C3H5ClO2/c1-2-17-12(16)14-9-7-5-3-4-6-8(7)18-10(9)11(13)15;10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;1-2-6-3(4)5/h3-6H,2H2,1H3,(H2,13,15)(H,14,16);1-4H,10H2,(H2,11,12);2H2,1H3
InChIKeyZNDXGESGMCPIKV-UHFFFAOYSA-N
MW532.94 g/mol
LogP4.60
Rot. Bonds5

About 3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate

3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate (PubChem CID 162166212) has the molecular formula C24H25ClN4O8 and a molecular weight of 532.94 g/mol. Its IUPAC name is 3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate.

Molecular Properties

Compound Name3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate
PubChem CID162166212
Molecular FormulaC24H25ClN4O8
Molecular Weight532.94 g/mol
Exact Mass532.14
IUPAC Name3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate
SMILESCCOC(=O)Cl.CCOC(=O)Nc1c(C(N)=O)oc2ccccc12.NC(=O)c1oc2ccccc2c1N
InChIInChI=1S/C12H12N2O4.C9H8N2O2.C3H5ClO2/c1-2-17-12(16)14-9-7-5-3-4-6-8(7)18-10(9)11(13)15;10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;1-2-6-3(4)5/h3-6H,2H2,1H3,(H2,13,15)(H,14,16);1-4H,10H2,(H2,11,12);2H2,1H3
InChIKeyZNDXGESGMCPIKV-UHFFFAOYSA-N
XLogP4.60
TPSA203.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.94
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate?
The IUPAC name of 3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate (CID 162166212) is 3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate.
What is the SMILES notation for 3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate?
The canonical SMILES for 3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate is CCOC(=O)Cl.CCOC(=O)Nc1c(C(N)=O)oc2ccccc12.NC(=O)c1oc2ccccc2c1N.
What is the InChIKey of 3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate?
The InChIKey is ZNDXGESGMCPIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4.C9H8N2O2.C3H5ClO2/c1-2-17-12(16)14-9-7-5-3-4-6-8(7)18-10(9)11(13)15;10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;1-2-6-3(4)5/h3-6H,2H2,1H3,(H2,13,15)(H,14,16);1-4H,10H2,(H2,11,12);2H2,1H3.
What are the key properties of 3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate?
3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate has a molecular weight of 532.94 g/mol, XLogP of 4.60, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-benzofuran-2-carboxamide;ethyl N-(2-carbamoyl-1-benzofuran-3-yl)carbamate;ethyl carbonochloridate is sourced from PubChem (CID 162166212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).