N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide

C20H19N3O4S — CID 1154354

IUPACN-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(OC)c1
InChIInChI=1S/C20H19N3O4S/c1-3-18(24)23-20(28)21-13-8-9-14(16(11-13)26-2)22-19(25)17-10-12-6-4-5-7-15(12)27-17/h4-11H,3H2,1-2H3,(H,22,25)(H2,21,23,24,28)
InChIKeyCJGZSOHFBMSLKH-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.92
Rot. Bonds5

About N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide

N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 1154354) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
PubChem CID1154354
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(OC)c1
InChIInChI=1S/C20H19N3O4S/c1-3-18(24)23-20(28)21-13-8-9-14(16(11-13)26-2)22-19(25)17-10-12-6-4-5-7-15(12)27-17/h4-11H,3H2,1-2H3,(H,22,25)(H2,21,23,24,28)
InChIKeyCJGZSOHFBMSLKH-UHFFFAOYSA-N
XLogP3.92
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide (CID 1154354) is N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide is CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(OC)c1.
What is the InChIKey of N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is CJGZSOHFBMSLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-3-18(24)23-20(28)21-13-8-9-14(16(11-13)26-2)22-19(25)17-10-12-6-4-5-7-15(12)27-17/h4-11H,3H2,1-2H3,(H,22,25)(H2,21,23,24,28).
What are the key properties of N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide?
N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(propanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1154354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).