methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate

C18H21NO4S — CID 26704899

IUPACmethyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C18H21NO4S/c1-12(2)8-10-23-14-6-4-13(5-7-14)17(20)19-15-9-11-24-16(15)18(21)22-3/h4-7,9,11-12H,8,10H2,1-3H3,(H,19,20)
InChIKeyYCJSCCMYUFAUFT-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.21
Rot. Bonds7

About methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate

methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate (PubChem CID 26704899) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate
PubChem CID26704899
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C18H21NO4S/c1-12(2)8-10-23-14-6-4-13(5-7-14)17(20)19-15-9-11-24-16(15)18(21)22-3/h4-7,9,11-12H,8,10H2,1-3H3,(H,19,20)
InChIKeyYCJSCCMYUFAUFT-UHFFFAOYSA-N
XLogP4.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 43112154
methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate
CID 102850860
4-(3-methylbutoxy)-N-(2-propan-2-ylphenyl)benzamide
CID 17093762
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556
4-(3-methylbutoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 4927369
4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide
CID 4948152
N-[4-(3-methylbutoxy)phenyl]-4-pentoxybenzamide
CID 4949915
4-butoxy-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4936465
methyl 3-(1H-pyrazole-4-carbonylamino)thiophene-2-carboxylate
CID 43608097
4-(aminomethyl)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 119331702
N-(4-anilinophenyl)-4-(3-methylbutoxy)benzamide
CID 4948110

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate (CID 26704899) is methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1ccc(OCCC(C)C)cc1.
What is the InChIKey of methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate?
The InChIKey is YCJSCCMYUFAUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12(2)8-10-23-14-6-4-13(5-7-14)17(20)19-15-9-11-24-16(15)18(21)22-3/h4-7,9,11-12H,8,10H2,1-3H3,(H,19,20).
What are the key properties of methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate?
methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 26704899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).