N-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide

C14H20N2O3S — CID 81456391

IUPACN-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide
SMILESCOc1cc(N)c(NC(=O)C2(C)CCCS2)cc1OC
InChIInChI=1S/C14H20N2O3S/c1-14(5-4-6-20-14)13(17)16-10-8-12(19-3)11(18-2)7-9(10)15/h7-8H,4-6,15H2,1-3H3,(H,16,17)
InChIKeyYWXUFVVXFFGKRU-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.51
Rot. Bonds4

About N-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide

N-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide (PubChem CID 81456391) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide
PubChem CID81456391
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide
SMILESCOc1cc(N)c(NC(=O)C2(C)CCCS2)cc1OC
InChIInChI=1S/C14H20N2O3S/c1-14(5-4-6-20-14)13(17)16-10-8-12(19-3)11(18-2)7-9(10)15/h7-8H,4-6,15H2,1-3H3,(H,16,17)
InChIKeyYWXUFVVXFFGKRU-UHFFFAOYSA-N
XLogP2.51
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide (CID 81456391) is N-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide is COc1cc(N)c(NC(=O)C2(C)CCCS2)cc1OC.
What is the InChIKey of N-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide?
The InChIKey is YWXUFVVXFFGKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-14(5-4-6-20-14)13(17)16-10-8-12(19-3)11(18-2)7-9(10)15/h7-8H,4-6,15H2,1-3H3,(H,16,17).
What are the key properties of N-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide?
N-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide has a molecular weight of 296.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 81456391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).