methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate

C13H21NO3S — CID 75425998

IUPACmethyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CN(CC(C)O)C(C)C)s1
InChIInChI=1S/C13H21NO3S/c1-9(2)14(7-10(3)15)8-11-5-6-12(18-11)13(16)17-4/h5-6,9-10,15H,7-8H2,1-4H3
InChIKeyRMJUJHURNFHWJT-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.13
Rot. Bonds6

About methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate

methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate (PubChem CID 75425998) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate
PubChem CID75425998
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Namemethyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CN(CC(C)O)C(C)C)s1
InChIInChI=1S/C13H21NO3S/c1-9(2)14(7-10(3)15)8-11-5-6-12(18-11)13(16)17-4/h5-6,9-10,15H,7-8H2,1-4H3
InChIKeyRMJUJHURNFHWJT-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate (CID 75425998) is methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate is COC(=O)c1ccc(CN(CC(C)O)C(C)C)s1.
What is the InChIKey of methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate?
The InChIKey is RMJUJHURNFHWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-9(2)14(7-10(3)15)8-11-5-6-12(18-11)13(16)17-4/h5-6,9-10,15H,7-8H2,1-4H3.
What are the key properties of methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate?
methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate has a molecular weight of 271.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 75425998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).