methyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate

C14H19NO3S — CID 54375659

IUPACmethyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(CCC2CCNC(=O)CC2)c1
InChIInChI=1S/C14H19NO3S/c1-18-14(17)11-8-12(19-9-11)4-2-10-3-5-13(16)15-7-6-10/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyUWHVMYLFPJUMTO-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.38
Rot. Bonds4

About methyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate

methyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate (PubChem CID 54375659) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate
PubChem CID54375659
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(CCC2CCNC(=O)CC2)c1
InChIInChI=1S/C14H19NO3S/c1-18-14(17)11-8-12(19-9-11)4-2-10-3-5-13(16)15-7-6-10/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyUWHVMYLFPJUMTO-UHFFFAOYSA-N
XLogP2.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate (CID 54375659) is methyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate is COC(=O)c1csc(CCC2CCNC(=O)CC2)c1.
What is the InChIKey of methyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate?
The InChIKey is UWHVMYLFPJUMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-18-14(17)11-8-12(19-9-11)4-2-10-3-5-13(16)15-7-6-10/h8-10H,2-7H2,1H3,(H,15,16).
What are the key properties of methyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate?
methyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(7-oxoazepan-4-yl)ethyl]thiophene-3-carboxylate is sourced from PubChem (CID 54375659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).