methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate

C16H19NO2S — CID 63398957

IUPACmethyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(C(C)C)cc2)c(C)c1N
InChIInChI=1S/C16H19NO2S/c1-9(2)11-5-7-12(8-6-11)14-10(3)13(17)15(20-14)16(18)19-4/h5-9H,17H2,1-4H3
InChIKeyCNFWXSCKISZWCL-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.22
Rot. Bonds3

About methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate

methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate (PubChem CID 63398957) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate
PubChem CID63398957
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(C(C)C)cc2)c(C)c1N
InChIInChI=1S/C16H19NO2S/c1-9(2)11-5-7-12(8-6-11)14-10(3)13(17)15(20-14)16(18)19-4/h5-9H,17H2,1-4H3
InChIKeyCNFWXSCKISZWCL-UHFFFAOYSA-N
XLogP4.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate
CID 81295644
methyl 3-amino-4-methyl-5-(3-methylphenyl)thiophene-2-carboxylate
CID 61313970
methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate
CID 63398962
methyl 3-amino-4-propan-2-yl-5-pyridin-4-ylthiophene-2-carboxylate
CID 61312398
methyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate
CID 104853332
methyl 3-amino-5-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate
CID 63398913
methyl 2-methyl-6-propan-2-ylazulene-1-carboxylate
CID 22634768
methyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate
CID 80744898
methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate
CID 114560082
ethyl 3-amino-5-(3,5-dichlorophenyl)-4-methylthiophene-2-carboxylate
CID 63398439
methyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate
CID 106688212
methyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate
CID 63398490

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate (CID 63398957) is methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(C(C)C)cc2)c(C)c1N.
What is the InChIKey of methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate?
The InChIKey is CNFWXSCKISZWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-9(2)11-5-7-12(8-6-11)14-10(3)13(17)15(20-14)16(18)19-4/h5-9H,17H2,1-4H3.
What are the key properties of methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate?
methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 63398957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).