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

C16H19NO4S — CID 874670

IUPACpropan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
SMILESCOc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1OC
InChIInChI=1S/C16H19NO4S/c1-9(2)21-16(18)14-11(8-22-15(14)17)10-5-6-12(19-3)13(7-10)20-4/h5-9H,17H2,1-4H3
InChIKeyWEHPOCNINSGWET-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.58
Rot. Bonds5

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

propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (PubChem CID 874670) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
PubChem CID874670
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namepropan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
SMILESCOc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1OC
InChIInChI=1S/C16H19NO4S/c1-9(2)21-16(18)14-11(8-22-15(14)17)10-5-6-12(19-3)13(7-10)20-4/h5-9H,17H2,1-4H3
InChIKeyWEHPOCNINSGWET-UHFFFAOYSA-N
XLogP3.58
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (CID 874670) is propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate is COc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1OC.
What is the InChIKey of propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The InChIKey is WEHPOCNINSGWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-9(2)21-16(18)14-11(8-22-15(14)17)10-5-6-12(19-3)13(7-10)20-4/h5-9H,17H2,1-4H3.
What are the key properties of propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 874670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).