5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide

C14H16N2O4S — CID 81042497

IUPAC5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide
SMILESNc1ccc2oc(C(=O)NCC3CCCS3(=O)=O)cc2c1
InChIInChI=1S/C14H16N2O4S/c15-10-3-4-12-9(6-10)7-13(20-12)14(17)16-8-11-2-1-5-21(11,18)19/h3-4,6-7,11H,1-2,5,8,15H2,(H,16,17)
InChIKeyNQBFXQDOUMHYDN-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.32
Rot. Bonds3

About 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide

5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide (PubChem CID 81042497) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide
PubChem CID81042497
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide
SMILESNc1ccc2oc(C(=O)NCC3CCCS3(=O)=O)cc2c1
InChIInChI=1S/C14H16N2O4S/c15-10-3-4-12-9(6-10)7-13(20-12)14(17)16-8-11-2-1-5-21(11,18)19/h3-4,6-7,11H,1-2,5,8,15H2,(H,16,17)
InChIKeyNQBFXQDOUMHYDN-UHFFFAOYSA-N
XLogP1.32
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-2-carboxamide
CID 81040301
5-amino-N-(2-cyclopentylethyl)-1-benzofuran-2-carboxamide
CID 61102723
5-amino-N-(thian-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 80596349
5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]furan-3-carboxylic acid
CID 104607768
5-amino-N-[2-(oxolan-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 61127124
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide
CID 81039827
3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81041972
5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide
CID 81040216
5-amino-N-benzyl-1-benzofuran-2-carboxamide
CID 61089712
4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81038480
5-amino-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide
CID 114755595
5-amino-N-[(2S)-2-hydroxypropyl]-1-benzofuran-2-carboxamide
CID 107211116

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide (CID 81042497) is 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide is Nc1ccc2oc(C(=O)NCC3CCCS3(=O)=O)cc2c1.
What is the InChIKey of 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide?
The InChIKey is NQBFXQDOUMHYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c15-10-3-4-12-9(6-10)7-13(20-12)14(17)16-8-11-2-1-5-21(11,18)19/h3-4,6-7,11H,1-2,5,8,15H2,(H,16,17).
What are the key properties of 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide?
5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide has a molecular weight of 308.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 81042497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).