N,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide

C12H13NO3S — CID 58047131

IUPACN,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2sc(C(=O)N(C)OC)cc2c1
InChIInChI=1S/C12H13NO3S/c1-13(16-3)12(14)11-7-8-6-9(15-2)4-5-10(8)17-11/h4-7H,1-3H3
InChIKeyGQVSWGAIIWEDCW-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.54
Rot. Bonds3

About N,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide

N,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 58047131) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is N,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID58047131
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC NameN,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2sc(C(=O)N(C)OC)cc2c1
InChIInChI=1S/C12H13NO3S/c1-13(16-3)12(14)11-7-8-6-9(15-2)4-5-10(8)17-11/h4-7H,1-3H3
InChIKeyGQVSWGAIIWEDCW-UHFFFAOYSA-N
XLogP2.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide (CID 58047131) is N,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide is COc1ccc2sc(C(=O)N(C)OC)cc2c1.
What is the InChIKey of N,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is GQVSWGAIIWEDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-13(16-3)12(14)11-7-8-6-9(15-2)4-5-10(8)17-11/h4-7H,1-3H3.
What are the key properties of N,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide?
N,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 251.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethoxy-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58047131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).