[4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid

C23H19F3N2O5S2 — CID 91800703

IUPAC[4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1cccc(-c2cnc(N)c3c(-c4ccc(CO)cc4)csc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N2O3S2.C2HF3O2/c1-28(25,26)16-4-2-3-15(9-16)17-10-23-21(22)19-18(12-27-20(17)19)14-7-5-13(11-24)6-8-14;3-2(4,5)1(6)7/h2-10,12,24H,11H2,1H3,(H2,22,23);(H,6,7)
InChIKeyVAZOHJYIMNOGJW-UHFFFAOYSA-N
MW524.54 g/mol
LogP4.74
Rot. Bonds4

About [4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid

[4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 91800703) has the molecular formula C23H19F3N2O5S2 and a molecular weight of 524.54 g/mol. Its IUPAC name is [4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid
PubChem CID91800703
Molecular FormulaC23H19F3N2O5S2
Molecular Weight524.54 g/mol
Exact Mass524.07
IUPAC Name[4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1cccc(-c2cnc(N)c3c(-c4ccc(CO)cc4)csc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N2O3S2.C2HF3O2/c1-28(25,26)16-4-2-3-15(9-16)17-10-23-21(22)19-18(12-27-20(17)19)14-7-5-13(11-24)6-8-14;3-2(4,5)1(6)7/h2-10,12,24H,11H2,1H3,(H2,22,23);(H,6,7)
InChIKeyVAZOHJYIMNOGJW-UHFFFAOYSA-N
XLogP4.74
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid (CID 91800703) is [4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1cccc(-c2cnc(N)c3c(-c4ccc(CO)cc4)csc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is VAZOHJYIMNOGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S2.C2HF3O2/c1-28(25,26)16-4-2-3-15(9-16)17-10-23-21(22)19-18(12-27-20(17)19)14-7-5-13(11-24)6-8-14;3-2(4,5)1(6)7/h2-10,12,24H,11H2,1H3,(H2,22,23);(H,6,7).
What are the key properties of [4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid?
[4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 524.54 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91800703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).