methyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate

C16H21NO2S — CID 29037449

IUPACmethyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate
SMILESCOC(=O)c1c(C23CC4CC(CC(C4)C2)C3)csc1N
InChIInChI=1S/C16H21NO2S/c1-19-15(18)13-12(8-20-14(13)17)16-5-9-2-10(6-16)4-11(3-9)7-16/h8-11H,2-7,17H2,1H3
InChIKeyPDWGGSYIYAYPCQ-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.58
Rot. Bonds2

About methyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate

methyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate (PubChem CID 29037449) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is methyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate
PubChem CID29037449
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Namemethyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate
SMILESCOC(=O)c1c(C23CC4CC(CC(C4)C2)C3)csc1N
InChIInChI=1S/C16H21NO2S/c1-19-15(18)13-12(8-20-14(13)17)16-5-9-2-10(6-16)4-11(3-9)7-16/h8-11H,2-7,17H2,1H3
InChIKeyPDWGGSYIYAYPCQ-UHFFFAOYSA-N
XLogP3.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate?
The IUPAC name of methyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate (CID 29037449) is methyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate?
The canonical SMILES for methyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate is COC(=O)c1c(C23CC4CC(CC(C4)C2)C3)csc1N.
What is the InChIKey of methyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate?
The InChIKey is PDWGGSYIYAYPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-19-15(18)13-12(8-20-14(13)17)16-5-9-2-10(6-16)4-11(3-9)7-16/h8-11H,2-7,17H2,1H3.
What are the key properties of methyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate?
methyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate has a molecular weight of 291.42 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-adamantyl)-2-aminothiophene-3-carboxylate is sourced from PubChem (CID 29037449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).