methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate

C14H20N2O4S — CID 103421841

IUPACmethyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate
SMILESCCC(=O)c1sc(N2CCCOCC2)c(C(=O)OC)c1N
InChIInChI=1S/C14H20N2O4S/c1-3-9(17)12-11(15)10(14(18)19-2)13(21-12)16-5-4-7-20-8-6-16/h3-8,15H2,1-2H3
InChIKeyNOGKYVQJNCDWHW-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.94
Rot. Bonds4

About methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate

methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate (PubChem CID 103421841) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate
PubChem CID103421841
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate
SMILESCCC(=O)c1sc(N2CCCOCC2)c(C(=O)OC)c1N
InChIInChI=1S/C14H20N2O4S/c1-3-9(17)12-11(15)10(14(18)19-2)13(21-12)16-5-4-7-20-8-6-16/h3-8,15H2,1-2H3
InChIKeyNOGKYVQJNCDWHW-UHFFFAOYSA-N
XLogP1.94
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide
CID 103421788
ethyl 5-acetyl-4-amino-2-(1,4-oxazepan-4-yl)thiophene-3-carboxylate
CID 103421769
methyl 3-amino-4-carbamoyl-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419080
methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421749
methyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate
CID 103421661
methyl 4-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate
CID 103417361
methyl 3-amino-4-(methylcarbamoyl)-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419039
ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421776
ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421819
3-amino-N-ethyl-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
CID 103421810
methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103419607
4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate
CID 103418425

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate (CID 103421841) is methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate is CCC(=O)c1sc(N2CCCOCC2)c(C(=O)OC)c1N.
What is the InChIKey of methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate?
The InChIKey is NOGKYVQJNCDWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-9(17)12-11(15)10(14(18)19-2)13(21-12)16-5-4-7-20-8-6-16/h3-8,15H2,1-2H3.
What are the key properties of methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate?
methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxylate is sourced from PubChem (CID 103421841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).