methyl 3-amino-5-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate

C15H15F2NO2S — CID 63398667

IUPACmethyl 3-amino-5-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(F)c(F)c2)c(C(C)C)c1N
InChIInChI=1S/C15H15F2NO2S/c1-7(2)11-12(18)14(15(19)20-3)21-13(11)8-4-5-9(16)10(17)6-8/h4-7H,18H2,1-3H3
InChIKeyUYARDJFPAJYCFC-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.19
Rot. Bonds3

About methyl 3-amino-5-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate

methyl 3-amino-5-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate (PubChem CID 63398667) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is methyl 3-amino-5-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate
PubChem CID63398667
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Namemethyl 3-amino-5-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(F)c(F)c2)c(C(C)C)c1N
InChIInChI=1S/C15H15F2NO2S/c1-7(2)11-12(18)14(15(19)20-3)21-13(11)8-4-5-9(16)10(17)6-8/h4-7H,18H2,1-3H3
InChIKeyUYARDJFPAJYCFC-UHFFFAOYSA-N
XLogP4.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.19
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-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate (CID 63398667) is methyl 3-amino-5-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(F)c(F)c2)c(C(C)C)c1N.
What is the InChIKey of methyl 3-amino-5-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate?
The InChIKey is UYARDJFPAJYCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-7(2)11-12(18)14(15(19)20-3)21-13(11)8-4-5-9(16)10(17)6-8/h4-7H,18H2,1-3H3.
What are the key properties of methyl 3-amino-5-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate?
methyl 3-amino-5-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate has a molecular weight of 311.35 g/mol, XLogP of 4.19, 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-(3,4-difluorophenyl)-4-propan-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 63398667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).