2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C13H18N2O2S — CID 1120919

IUPAC2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCNC(=O)c1c(NC(C)=O)sc2c1CCCC2
InChIInChI=1S/C13H18N2O2S/c1-3-14-12(17)11-9-6-4-5-7-10(9)18-13(11)15-8(2)16/h3-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyXGYASMQMXLNSNV-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.34
Rot. Bonds3

About 2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1120919) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1120919
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCNC(=O)c1c(NC(C)=O)sc2c1CCCC2
InChIInChI=1S/C13H18N2O2S/c1-3-14-12(17)11-9-6-4-5-7-10(9)18-13(11)15-8(2)16/h3-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyXGYASMQMXLNSNV-UHFFFAOYSA-N
XLogP2.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1120919) is 2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCNC(=O)c1c(NC(C)=O)sc2c1CCCC2.
What is the InChIKey of 2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XGYASMQMXLNSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-14-12(17)11-9-6-4-5-7-10(9)18-13(11)15-8(2)16/h3-7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1120919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).