methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate

C14H18N2O2S2 — CID 60983147

IUPACmethyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCCc1ncc(CNC(CC(=O)OC)c2cccs2)s1
InChIInChI=1S/C14H18N2O2S2/c1-3-13-16-9-10(20-13)8-15-11(7-14(17)18-2)12-5-4-6-19-12/h4-6,9,11,15H,3,7-8H2,1-2H3
InChIKeyCOYLYSAOMNJSCF-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.16
Rot. Bonds7

About methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate

methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate (PubChem CID 60983147) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate
PubChem CID60983147
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Namemethyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCCc1ncc(CNC(CC(=O)OC)c2cccs2)s1
InChIInChI=1S/C14H18N2O2S2/c1-3-13-16-9-10(20-13)8-15-11(7-14(17)18-2)12-5-4-6-19-12/h4-6,9,11,15H,3,7-8H2,1-2H3
InChIKeyCOYLYSAOMNJSCF-UHFFFAOYSA-N
XLogP3.16
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate (CID 60983147) is methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate is CCc1ncc(CNC(CC(=O)OC)c2cccs2)s1.
What is the InChIKey of methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is COYLYSAOMNJSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-3-13-16-9-10(20-13)8-15-11(7-14(17)18-2)12-5-4-6-19-12/h4-6,9,11,15H,3,7-8H2,1-2H3.
What are the key properties of methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 310.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 60983147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).