methyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate

C15H23NO3S — CID 75434428

IUPACmethyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CN(C)C2CCC(CO)CC2)s1
InChIInChI=1S/C15H23NO3S/c1-16(12-5-3-11(10-17)4-6-12)9-13-7-8-14(20-13)15(18)19-2/h7-8,11-12,17H,3-6,9-10H2,1-2H3
InChIKeyNJTDYDHFPZHDOD-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.52
Rot. Bonds5

About methyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate

methyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate (PubChem CID 75434428) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is methyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate
PubChem CID75434428
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Namemethyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CN(C)C2CCC(CO)CC2)s1
InChIInChI=1S/C15H23NO3S/c1-16(12-5-3-11(10-17)4-6-12)9-13-7-8-14(20-13)15(18)19-2/h7-8,11-12,17H,3-6,9-10H2,1-2H3
InChIKeyNJTDYDHFPZHDOD-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate with MolForge

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Related Compounds

5-[[cyclopropyl(methyl)amino]methyl]thiophene-2-carbohydrazide
CID 63573825
5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid
CID 63377803
methyl 5-(diethylaminomethyl)thiophene-2-carboxylate
CID 71563456
methyl 5-[cyclopropyl(methyl)carbamoyl]thiophene-2-carboxylate
CID 75417382
methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate
CID 21086213
methyl 5-(2-hydroxyethyl)thiophene-2-carboxylate
CID 10845237
methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate
CID 75425998
methyl 5-propylthiophene-2-carboxylate
CID 14933665
methyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate
CID 97343816
methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate
CID 10512323
methyl 5-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]thiophene-2-carboxylate
CID 110006856
methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate
CID 47143664

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate (CID 75434428) is methyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate is COC(=O)c1ccc(CN(C)C2CCC(CO)CC2)s1.
What is the InChIKey of methyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate?
The InChIKey is NJTDYDHFPZHDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-16(12-5-3-11(10-17)4-6-12)9-13-7-8-14(20-13)15(18)19-2/h7-8,11-12,17H,3-6,9-10H2,1-2H3.
What are the key properties of methyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate?
methyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate has a molecular weight of 297.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[4-(hydroxymethyl)cyclohexyl]-methylamino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 75434428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).