ethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate

C18H28N2O3S — CID 18127494

IUPACethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN(C)C2CCCCCC2)cc1C
InChIInChI=1S/C18H28N2O3S/c1-4-23-18(22)17-13(2)11-16(24-17)19-15(21)12-20(3)14-9-7-5-6-8-10-14/h11,14H,4-10,12H2,1-3H3,(H,19,21)
InChIKeyUEERRCLCMWGERJ-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.83
Rot. Bonds6

About ethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 18127494) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is ethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID18127494
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Nameethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN(C)C2CCCCCC2)cc1C
InChIInChI=1S/C18H28N2O3S/c1-4-23-18(22)17-13(2)11-16(24-17)19-15(21)12-20(3)14-9-7-5-6-8-10-14/h11,14H,4-10,12H2,1-3H3,(H,19,21)
InChIKeyUEERRCLCMWGERJ-UHFFFAOYSA-N
XLogP3.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate (CID 18127494) is ethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CN(C)C2CCCCCC2)cc1C.
What is the InChIKey of ethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is UEERRCLCMWGERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-4-23-18(22)17-13(2)11-16(24-17)19-15(21)12-20(3)14-9-7-5-6-8-10-14/h11,14H,4-10,12H2,1-3H3,(H,19,21).
What are the key properties of ethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 352.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 18127494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).