methyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate

C15H20N2O2S2 — CID 56897759

IUPACmethyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(C)c2nc(C)sc2C)cs1
InChIInChI=1S/C15H20N2O2S2/c1-9(14-10(2)21-11(3)16-14)17(4)7-12-6-13(20-8-12)15(18)19-5/h6,8-9H,7H2,1-5H3
InChIKeyBPQKDDNUHXRZBU-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.80
Rot. Bonds5

About methyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate

methyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate (PubChem CID 56897759) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is methyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate
PubChem CID56897759
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Namemethyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(C)c2nc(C)sc2C)cs1
InChIInChI=1S/C15H20N2O2S2/c1-9(14-10(2)21-11(3)16-14)17(4)7-12-6-13(20-8-12)15(18)19-5/h6,8-9H,7H2,1-5H3
InChIKeyBPQKDDNUHXRZBU-UHFFFAOYSA-N
XLogP3.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate (CID 56897759) is methyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate is COC(=O)c1cc(CN(C)C(C)c2nc(C)sc2C)cs1.
What is the InChIKey of methyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate?
The InChIKey is BPQKDDNUHXRZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-9(14-10(2)21-11(3)16-14)17(4)7-12-6-13(20-8-12)15(18)19-5/h6,8-9H,7H2,1-5H3.
What are the key properties of methyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate?
methyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 56897759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).