methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate

C17H19NO3S — CID 68688775

IUPACmethyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cscc1NC(=O)CCCCc1ccccc1
InChIInChI=1S/C17H19NO3S/c1-21-17(20)14-11-22-12-15(14)18-16(19)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,18,19)
InChIKeyNCPOWFQYEGFINY-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.89
Rot. Bonds7

About methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate

methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate (PubChem CID 68688775) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate
PubChem CID68688775
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namemethyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cscc1NC(=O)CCCCc1ccccc1
InChIInChI=1S/C17H19NO3S/c1-21-17(20)14-11-22-12-15(14)18-16(19)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,18,19)
InChIKeyNCPOWFQYEGFINY-UHFFFAOYSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.89
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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Related Compounds

methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate
CID 110356101
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295
methyl 5-(4-phenylbutanoylamino)thiadiazole-4-carboxylate
CID 29128414
methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 17218045
methyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 32989548
N-methyl-9-phenylnonanamide
CID 118028570
N,N'-bis[2-(3-phenylpropoxy)phenyl]decanediamide
CID 17131518
6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
CID 60942037
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenylbutanamide
CID 847079
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate (CID 68688775) is methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate is COC(=O)c1cscc1NC(=O)CCCCc1ccccc1.
What is the InChIKey of methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate?
The InChIKey is NCPOWFQYEGFINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-21-17(20)14-11-22-12-15(14)18-16(19)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,18,19).
What are the key properties of methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate?
methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 68688775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).