methyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate

C16H19NO2S — CID 2777618

IUPACmethyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(CC(C)C)cc2)cc1N
InChIInChI=1S/C16H19NO2S/c1-10(2)8-11-4-6-12(7-5-11)14-9-13(17)15(20-14)16(18)19-3/h4-7,9-10H,8,17H2,1-3H3
InChIKeyCYBUSLWBHVFSJH-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.98
Rot. Bonds4

About methyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate

methyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate (PubChem CID 2777618) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate
PubChem CID2777618
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(CC(C)C)cc2)cc1N
InChIInChI=1S/C16H19NO2S/c1-10(2)8-11-4-6-12(7-5-11)14-9-13(17)15(20-14)16(18)19-3/h4-7,9-10H,8,17H2,1-3H3
InChIKeyCYBUSLWBHVFSJH-UHFFFAOYSA-N
XLogP3.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.98
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-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate (CID 2777618) is methyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(CC(C)C)cc2)cc1N.
What is the InChIKey of methyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate?
The InChIKey is CYBUSLWBHVFSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-10(2)8-11-4-6-12(7-5-11)14-9-13(17)15(20-14)16(18)19-3/h4-7,9-10H,8,17H2,1-3H3.
What are the key properties of methyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate?
methyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 2777618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).