N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid

C22H15F5N4O3S — CID 134158116

IUPACN-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESNc1ncnc2scc(-c3ccc(NC(=O)Cc4cc(F)ccc4F)cc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H14F2N4OS.C2HF3O2/c21-13-3-6-16(22)12(7-13)8-17(27)26-14-4-1-11(2-5-14)15-9-28-20-18(15)19(23)24-10-25-20;3-2(4,5)1(6)7/h1-7,9-10H,8H2,(H,26,27)(H2,23,24,25);(H,6,7)
InChIKeyQWYMRJKHPJSOLY-UHFFFAOYSA-N
MW510.44 g/mol
LogP5.03
Rot. Bonds4

About N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid

N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 134158116) has the molecular formula C22H15F5N4O3S and a molecular weight of 510.44 g/mol. Its IUPAC name is N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID134158116
Molecular FormulaC22H15F5N4O3S
Molecular Weight510.44 g/mol
Exact Mass510.08
IUPAC NameN-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESNc1ncnc2scc(-c3ccc(NC(=O)Cc4cc(F)ccc4F)cc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H14F2N4OS.C2HF3O2/c21-13-3-6-16(22)12(7-13)8-17(27)26-14-4-1-11(2-5-14)15-9-28-20-18(15)19(23)24-10-25-20;3-2(4,5)1(6)7/h1-7,9-10H,8H2,(H,26,27)(H2,23,24,25);(H,6,7)
InChIKeyQWYMRJKHPJSOLY-UHFFFAOYSA-N
XLogP5.03
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.44
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid (CID 134158116) is N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid is Nc1ncnc2scc(-c3ccc(NC(=O)Cc4cc(F)ccc4F)cc3)c12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QWYMRJKHPJSOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4OS.C2HF3O2/c21-13-3-6-16(22)12(7-13)8-17(27)26-14-4-1-11(2-5-14)15-9-28-20-18(15)19(23)24-10-25-20;3-2(4,5)1(6)7/h1-7,9-10H,8H2,(H,26,27)(H2,23,24,25);(H,6,7).
What are the key properties of N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid?
N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 510.44 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-(2,5-difluorophenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134158116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).