methyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate

C26H29NO4S — CID 11683845

IUPACmethyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCCCCCc1csc(NC(=O)Cc2cccc(Oc3ccccc3)c2)c1C(=O)OC
InChIInChI=1S/C26H29NO4S/c1-3-4-5-7-12-20-18-32-25(24(20)26(29)30-2)27-23(28)17-19-11-10-15-22(16-19)31-21-13-8-6-9-14-21/h6,8-11,13-16,18H,3-5,7,12,17H2,1-2H3,(H,27,28)
InChIKeyWJEIHJQFOPKYHK-UHFFFAOYSA-N
MW451.59 g/mol
LogP6.63
Rot. Bonds11

About methyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate

methyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 11683845) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is methyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID11683845
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Namemethyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCCCCCc1csc(NC(=O)Cc2cccc(Oc3ccccc3)c2)c1C(=O)OC
InChIInChI=1S/C26H29NO4S/c1-3-4-5-7-12-20-18-32-25(24(20)26(29)30-2)27-23(28)17-19-11-10-15-22(16-19)31-21-13-8-6-9-14-21/h6,8-11,13-16,18H,3-5,7,12,17H2,1-2H3,(H,27,28)
InChIKeyWJEIHJQFOPKYHK-UHFFFAOYSA-N
XLogP6.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 56.63
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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Related Compounds

methyl 4-chloro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate
CID 10023622
butyl 2-(3-phenoxyphenyl)acetate
CID 22123808
N-(3-methylphenyl)-2-(3-phenoxyphenyl)acetamide
CID 59014791
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
CID 102252868
[3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid
CID 23451789
methyl 3-[[2-(3-methoxyphenyl)acetyl]amino]thiophene-2-carboxylate
CID 27805316
methyl 4-nitro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate
CID 10501491
2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoic acid
CID 162228691
N-[3-(3-phenoxyphenyl)propyl]propanamide
CID 58062216
3-oxo-N-(3-phenoxyphenyl)dodecanamide
CID 71475050
2-(3-methoxyphenyl)-N-phenylacetamide
CID 2598681

Frequently Asked Questions

What is the IUPAC name of methyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate (CID 11683845) is methyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate is CCCCCCc1csc(NC(=O)Cc2cccc(Oc3ccccc3)c2)c1C(=O)OC.
What is the InChIKey of methyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is WJEIHJQFOPKYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-3-4-5-7-12-20-18-32-25(24(20)26(29)30-2)27-23(28)17-19-11-10-15-22(16-19)31-21-13-8-6-9-14-21/h6,8-11,13-16,18H,3-5,7,12,17H2,1-2H3,(H,27,28).
What are the key properties of methyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate?
methyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 11683845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).