diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate

C16H23NO6S — CID 19172792

IUPACdiethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCOC(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C16H23NO6S/c1-5-8-9-23-16(20)17-13-11(14(18)21-6-2)10(4)12(24-13)15(19)22-7-3/h5-9H2,1-4H3,(H,17,20)
InChIKeyYHYLLIXKKFBJCG-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.76
Rot. Bonds8

About diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate

diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19172792) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
PubChem CID19172792
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Namediethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCOC(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C16H23NO6S/c1-5-8-9-23-16(20)17-13-11(14(18)21-6-2)10(4)12(24-13)15(19)22-7-3/h5-9H2,1-4H3,(H,17,20)
InChIKeyYHYLLIXKKFBJCG-UHFFFAOYSA-N
XLogP3.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
CID 28694173
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid
CID 22053783
diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19170779
diethyl 5-[[2-[butyl(ethyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7673659
5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 142777577
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18098380
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 28694170
diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 11537799

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate (CID 19172792) is diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate is CCCCOC(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC.
What is the InChIKey of diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is YHYLLIXKKFBJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-5-8-9-23-16(20)17-13-11(14(18)21-6-2)10(4)12(24-13)15(19)22-7-3/h5-9H2,1-4H3,(H,17,20).
What are the key properties of diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 357.43 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19172792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).