5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide

C18H21NO3S — CID 42942737

IUPAC5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)NCCCOC(C)c2ccccc2)s1
InChIInChI=1S/C18H21NO3S/c1-13(20)16-9-10-17(23-16)18(21)19-11-6-12-22-14(2)15-7-4-3-5-8-15/h3-5,7-10,14H,6,11-12H2,1-2H3,(H,19,21)
InChIKeyCVMODQBZAXCXPX-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.85
Rot. Bonds8

About 5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide

5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide (PubChem CID 42942737) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide
PubChem CID42942737
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)NCCCOC(C)c2ccccc2)s1
InChIInChI=1S/C18H21NO3S/c1-13(20)16-9-10-17(23-16)18(21)19-11-6-12-22-14(2)15-7-4-3-5-8-15/h3-5,7-10,14H,6,11-12H2,1-2H3,(H,19,21)
InChIKeyCVMODQBZAXCXPX-UHFFFAOYSA-N
XLogP3.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide?
The IUPAC name of 5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide (CID 42942737) is 5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide?
The canonical SMILES for 5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide is CC(=O)c1ccc(C(=O)NCCCOC(C)c2ccccc2)s1.
What is the InChIKey of 5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide?
The InChIKey is CVMODQBZAXCXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13(20)16-9-10-17(23-16)18(21)19-11-6-12-22-14(2)15-7-4-3-5-8-15/h3-5,7-10,14H,6,11-12H2,1-2H3,(H,19,21).
What are the key properties of 5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide?
5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 42942737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).