propan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

C16H19NO2S — CID 874700

IUPACpropan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
SMILESCc1ccc(C)c(-c2csc(N)c2C(=O)OC(C)C)c1
InChIInChI=1S/C16H19NO2S/c1-9(2)19-16(18)14-13(8-20-15(14)17)12-7-10(3)5-6-11(12)4/h5-9H,17H2,1-4H3
InChIKeyUPTKWNNLRCNHDB-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.18
Rot. Bonds3

About propan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

propan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 874700) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is propan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
PubChem CID874700
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namepropan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
SMILESCc1ccc(C)c(-c2csc(N)c2C(=O)OC(C)C)c1
InChIInChI=1S/C16H19NO2S/c1-9(2)19-16(18)14-13(8-20-15(14)17)12-7-10(3)5-6-11(12)4/h5-9H,17H2,1-4H3
InChIKeyUPTKWNNLRCNHDB-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylate
CID 718227
Ethyl 2-amino-4-phenylthiophene-3-carboxylate
CID 73242
Methyl 2-amino-4-phenylthiophene-3-carboxylate
CID 685886
Ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
CID 674768
Methyl 2-amino-5-phenylthiophene-3-carboxylate
CID 705256
Ethyl 2-amino-4-(5-methylthiophen-2-yl)thiophene-3-carboxylate
CID 711175
Methyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
CID 712411
Ethyl 2-amino-5-phenylthiophene-3-carboxylate
CID 638860
Ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate
CID 693902
Ethyl 2-amino-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 727641
1-Methylethyl 2-amino-4,5,6,7-tetrahydro-6-methylbenzo(b)thiophene-3-carboxylate
CID 2850256
Ethyl 2-amino-4-(4-aminophenyl)thiophene-3-carboxylate
CID 60001348

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (CID 874700) is propan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is Cc1ccc(C)c(-c2csc(N)c2C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is UPTKWNNLRCNHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-9(2)19-16(18)14-13(8-20-15(14)17)12-7-10(3)5-6-11(12)4/h5-9H,17H2,1-4H3.
What are the key properties of propan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
propan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 874700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).