methyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate

C16H25NO2S — CID 106827797

IUPACmethyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C2(C)CCCCC2)c(C(C)C)c1N
InChIInChI=1S/C16H25NO2S/c1-10(2)11-12(17)13(15(18)19-4)20-14(11)16(3)8-6-5-7-9-16/h10H,5-9,17H2,1-4H3
InChIKeyUKUKDDFCXGWXCH-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.46
Rot. Bonds3

About methyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate

methyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate (PubChem CID 106827797) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is methyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate
PubChem CID106827797
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Namemethyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C2(C)CCCCC2)c(C(C)C)c1N
InChIInChI=1S/C16H25NO2S/c1-10(2)11-12(17)13(15(18)19-4)20-14(11)16(3)8-6-5-7-9-16/h10H,5-9,17H2,1-4H3
InChIKeyUKUKDDFCXGWXCH-UHFFFAOYSA-N
XLogP4.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate (CID 106827797) is methyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate is COC(=O)c1sc(C2(C)CCCCC2)c(C(C)C)c1N.
What is the InChIKey of methyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate?
The InChIKey is UKUKDDFCXGWXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-10(2)11-12(17)13(15(18)19-4)20-14(11)16(3)8-6-5-7-9-16/h10H,5-9,17H2,1-4H3.
What are the key properties of methyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate?
methyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate has a molecular weight of 295.45 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(1-methylcyclohexyl)-4-propan-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 106827797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).