N-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

C12H15NO4S — CID 2973827

IUPACN-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCOc1ccc(NC2C=CS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C12H15NO4S/c1-16-10-3-4-11(12(7-10)17-2)13-9-5-6-18(14,15)8-9/h3-7,9,13H,8H2,1-2H3
InChIKeyPJXUDJKSCGWTDB-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.43
Rot. Bonds4

About N-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

N-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 2973827) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID2973827
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC NameN-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCOc1ccc(NC2C=CS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C12H15NO4S/c1-16-10-3-4-11(12(7-10)17-2)13-9-5-6-18(14,15)8-9/h3-7,9,13H,8H2,1-2H3
InChIKeyPJXUDJKSCGWTDB-UHFFFAOYSA-N
XLogP1.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

CID 8085071
CID 8085071
CID 743731
CID 743731
CID 15395203
CID 15395203
CID 2289498
CID 2289498
CID 2948221
CID 2948221
CID 3242454
CID 3242454
CID 4306894
CID 4306894
CID 4519474
CID 4519474
CID 2856684
CID 2856684
CID 2272508
CID 2272508
CID 2830360
CID 2830360
CID 2906215
CID 2906215

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 2973827) is N-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is COc1ccc(NC2C=CS(=O)(=O)C2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is PJXUDJKSCGWTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-16-10-3-4-11(12(7-10)17-2)13-9-5-6-18(14,15)8-9/h3-7,9,13H,8H2,1-2H3.
What are the key properties of N-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 269.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 2973827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).