3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide

C13H12ClNO2S — CID 19225566

IUPAC3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc2ccc(OC)cc2c1Cl
InChIInChI=1S/C13H12ClNO2S/c1-3-6-15-13(16)12-11(14)9-7-8(17-2)4-5-10(9)18-12/h3-5,7H,1,6H2,2H3,(H,15,16)
InChIKeyQEFHUZASXSPTQK-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.48
Rot. Bonds4

About 3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide

3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide (PubChem CID 19225566) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide
PubChem CID19225566
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc2ccc(OC)cc2c1Cl
InChIInChI=1S/C13H12ClNO2S/c1-3-6-15-13(16)12-11(14)9-7-8(17-2)4-5-10(9)18-12/h3-5,7H,1,6H2,2H3,(H,15,16)
InChIKeyQEFHUZASXSPTQK-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
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-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide (CID 19225566) is 3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide is C=CCNC(=O)c1sc2ccc(OC)cc2c1Cl.
What is the InChIKey of 3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
The InChIKey is QEFHUZASXSPTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-3-6-15-13(16)12-11(14)9-7-8(17-2)4-5-10(9)18-12/h3-5,7H,1,6H2,2H3,(H,15,16).
What are the key properties of 3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide has a molecular weight of 281.76 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19225566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).