N-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C13H19NO3S — CID 3571558

IUPACN-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOC(CNC(=O)c1csc2c1CCCC2)OC
InChIInChI=1S/C13H19NO3S/c1-16-12(17-2)7-14-13(15)10-8-18-11-6-4-3-5-9(10)11/h8,12H,3-7H2,1-2H3,(H,14,15)
InChIKeyXLGGOQINJKGHBM-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.98
Rot. Bonds5

About N-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3571558) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3571558
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOC(CNC(=O)c1csc2c1CCCC2)OC
InChIInChI=1S/C13H19NO3S/c1-16-12(17-2)7-14-13(15)10-8-18-11-6-4-3-5-9(10)11/h8,12H,3-7H2,1-2H3,(H,14,15)
InChIKeyXLGGOQINJKGHBM-UHFFFAOYSA-N
XLogP1.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3571558) is N-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COC(CNC(=O)c1csc2c1CCCC2)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XLGGOQINJKGHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-16-12(17-2)7-14-13(15)10-8-18-11-6-4-3-5-9(10)11/h8,12H,3-7H2,1-2H3,(H,14,15).
What are the key properties of N-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 269.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3571558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).