methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate

C23H31NO4S — CID 67300867

IUPACmethyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate
SMILESCCCCCC(O)c1ccc(N(CCCc2ccc(C(=O)OC)s2)C(C)=O)cc1
InChIInChI=1S/C23H31NO4S/c1-4-5-6-9-21(26)18-10-12-19(13-11-18)24(17(2)25)16-7-8-20-14-15-22(29-20)23(27)28-3/h10-15,21,26H,4-9,16H2,1-3H3
InChIKeyWELOGAAUJHWTEN-UHFFFAOYSA-N
MW417.57 g/mol
LogP5.13
Rot. Bonds11

About methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate

methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate (PubChem CID 67300867) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate
PubChem CID67300867
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Namemethyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate
SMILESCCCCCC(O)c1ccc(N(CCCc2ccc(C(=O)OC)s2)C(C)=O)cc1
InChIInChI=1S/C23H31NO4S/c1-4-5-6-9-21(26)18-10-12-19(13-11-18)24(17(2)25)16-7-8-20-14-15-22(29-20)23(27)28-3/h10-15,21,26H,4-9,16H2,1-3H3
InChIKeyWELOGAAUJHWTEN-UHFFFAOYSA-N
XLogP5.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate (CID 67300867) is methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate is CCCCCC(O)c1ccc(N(CCCc2ccc(C(=O)OC)s2)C(C)=O)cc1.
What is the InChIKey of methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate?
The InChIKey is WELOGAAUJHWTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-4-5-6-9-21(26)18-10-12-19(13-11-18)24(17(2)25)16-7-8-20-14-15-22(29-20)23(27)28-3/h10-15,21,26H,4-9,16H2,1-3H3.
What are the key properties of methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate?
methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate has a molecular weight of 417.57 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 67300867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).