methyl 3-amino-5-cyclododecylthiophene-2-carboxylate

C18H29NO2S — CID 123337713

IUPACmethyl 3-amino-5-cyclododecylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C2CCCCCCCCCCC2)cc1N
InChIInChI=1S/C18H29NO2S/c1-21-18(20)17-15(19)13-16(22-17)14-11-9-7-5-3-2-4-6-8-10-12-14/h13-14H,2-12,19H2,1H3
InChIKeyPZSNBPWJMMAMGV-UHFFFAOYSA-N
MW323.50 g/mol
LogP5.51
Rot. Bonds2

About methyl 3-amino-5-cyclododecylthiophene-2-carboxylate

methyl 3-amino-5-cyclododecylthiophene-2-carboxylate (PubChem CID 123337713) has the molecular formula C18H29NO2S and a molecular weight of 323.50 g/mol. Its IUPAC name is methyl 3-amino-5-cyclododecylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-cyclododecylthiophene-2-carboxylate
PubChem CID123337713
Molecular FormulaC18H29NO2S
Molecular Weight323.50 g/mol
Exact Mass323.19
IUPAC Namemethyl 3-amino-5-cyclododecylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C2CCCCCCCCCCC2)cc1N
InChIInChI=1S/C18H29NO2S/c1-21-18(20)17-15(19)13-16(22-17)14-11-9-7-5-3-2-4-6-8-10-12-14/h13-14H,2-12,19H2,1H3
InChIKeyPZSNBPWJMMAMGV-UHFFFAOYSA-N
XLogP5.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.50
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-5-(methoxymethyl)thiophene-2-carboxylate
CID 45089587
methyl 3-amino-5-(2-cyclopropylethyl)thiophene-2-carboxylate
CID 68945263
methyl 3-amino-5-(4-methoxypiperidin-1-yl)thiophene-2-carboxylate
CID 103508852
methyl 5-amino-2-cyclooctyl-1,3-thiazole-4-carboxylate
CID 103199596
methyl 3-amino-5-ethynylthiophene-2-carboxylate
CID 59857028
methyl 3-amino-5-(ethylamino)thiophene-2-carboxylate
CID 103424518
methyl 4-[2-[4-[(2-amino-5-cyclohexylthiophene-3-carbonyl)amino]phenyl]ethyl]benzoate
CID 90377635
methyl 2-amino-4-cyclopentylthiophene-3-carboxylate
CID 62633873
methyl 2-amino-5-cyclobutylbenzoate
CID 107367727
methyl 3-amino-5-(4-iodophenyl)thiophene-2-carboxylate
CID 43155534
dimethyl 3-amino-5-(cyclopentylamino)thiophene-2,4-dicarboxylate
CID 103423919
methyl 4-cyclohexylthiophene-3-carboxylate
CID 114748233

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-cyclododecylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-cyclododecylthiophene-2-carboxylate (CID 123337713) is methyl 3-amino-5-cyclododecylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-cyclododecylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-cyclododecylthiophene-2-carboxylate is COC(=O)c1sc(C2CCCCCCCCCCC2)cc1N.
What is the InChIKey of methyl 3-amino-5-cyclododecylthiophene-2-carboxylate?
The InChIKey is PZSNBPWJMMAMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2S/c1-21-18(20)17-15(19)13-16(22-17)14-11-9-7-5-3-2-4-6-8-10-12-14/h13-14H,2-12,19H2,1H3.
What are the key properties of methyl 3-amino-5-cyclododecylthiophene-2-carboxylate?
methyl 3-amino-5-cyclododecylthiophene-2-carboxylate has a molecular weight of 323.50 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-cyclododecylthiophene-2-carboxylate is sourced from PubChem (CID 123337713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).