3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C21H16ClF8N3O5S — CID 53382501

IUPAC3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc2sc(C(=O)NCc3cccc(F)c3F)c(N)c2c(C)c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14ClF2N3OS.2C2HF3O2/c1-7-11-14(21)15(25-17(11)23-8(2)12(7)18)16(24)22-6-9-4-3-5-10(19)13(9)20;2*3-2(4,5)1(6)7/h3-5H,6,21H2,1-2H3,(H,22,24);2*(H,6,7)
InChIKeyGSUXZRXFSYXRFR-UHFFFAOYSA-N
MW609.88 g/mol
LogP5.62
Rot. Bonds3

About 3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53382501) has the molecular formula C21H16ClF8N3O5S and a molecular weight of 609.88 g/mol. Its IUPAC name is 3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID53382501
Molecular FormulaC21H16ClF8N3O5S
Molecular Weight609.88 g/mol
Exact Mass609.04
IUPAC Name3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc2sc(C(=O)NCc3cccc(F)c3F)c(N)c2c(C)c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14ClF2N3OS.2C2HF3O2/c1-7-11-14(21)15(25-17(11)23-8(2)12(7)18)16(24)22-6-9-4-3-5-10(19)13(9)20;2*3-2(4,5)1(6)7/h3-5H,6,21H2,1-2H3,(H,22,24);2*(H,6,7)
InChIKeyGSUXZRXFSYXRFR-UHFFFAOYSA-N
XLogP5.62
TPSA142.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.88
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 53382501) is 3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1nc2sc(C(=O)NCc3cccc(F)c3F)c(N)c2c(C)c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GSUXZRXFSYXRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3OS.2C2HF3O2/c1-7-11-14(21)15(25-17(11)23-8(2)12(7)18)16(24)22-6-9-4-3-5-10(19)13(9)20;2*3-2(4,5)1(6)7/h3-5H,6,21H2,1-2H3,(H,22,24);2*(H,6,7).
What are the key properties of 3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 609.88 g/mol, XLogP of 5.62, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-[(2,3-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53382501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).