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

C14H18N2O2S — CID 535100

IUPAC3-acetamido-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc2c(c1NC(C)=O)CCCC2
InChIInChI=1S/C14H18N2O2S/c1-3-8-15-14(18)13-12(16-9(2)17)10-6-4-5-7-11(10)19-13/h3H,1,4-8H2,2H3,(H,15,18)(H,16,17)
InChIKeyHEFKQXNRGNBEJL-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.50
Rot. Bonds4

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

3-acetamido-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 535100) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-acetamido-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID535100
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-acetamido-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc2c(c1NC(C)=O)CCCC2
InChIInChI=1S/C14H18N2O2S/c1-3-8-15-14(18)13-12(16-9(2)17)10-6-4-5-7-11(10)19-13/h3H,1,4-8H2,2H3,(H,15,18)(H,16,17)
InChIKeyHEFKQXNRGNBEJL-UHFFFAOYSA-N
XLogP2.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-acetamido-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 535100) is 3-acetamido-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-acetamido-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-acetamido-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C=CCNC(=O)c1sc2c(c1NC(C)=O)CCCC2.
What is the InChIKey of 3-acetamido-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is HEFKQXNRGNBEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-8-15-14(18)13-12(16-9(2)17)10-6-4-5-7-11(10)19-13/h3H,1,4-8H2,2H3,(H,15,18)(H,16,17).
What are the key properties of 3-acetamido-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
3-acetamido-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 278.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 535100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).