N-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C15H14F3N3O4S3 — CID 167912314

IUPACN-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1ccc(CNc2ccnc3ccsc23)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13N3O2S3.C2HF3O2/c1-14-21(17,18)12-3-2-9(20-12)8-16-10-4-6-15-11-5-7-19-13(10)11;3-2(4,5)1(6)7/h2-7,14H,8H2,1H3,(H,15,16);(H,6,7)
InChIKeyMMXAQOFNMYITFM-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.51
Rot. Bonds5

About N-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 167912314) has the molecular formula C15H14F3N3O4S3 and a molecular weight of 453.49 g/mol. Its IUPAC name is N-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID167912314
Molecular FormulaC15H14F3N3O4S3
Molecular Weight453.49 g/mol
Exact Mass453.01
IUPAC NameN-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1ccc(CNc2ccnc3ccsc23)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13N3O2S3.C2HF3O2/c1-14-21(17,18)12-3-2-9(20-12)8-16-10-4-6-15-11-5-7-19-13(10)11;3-2(4,5)1(6)7/h2-7,14H,8H2,1H3,(H,15,16);(H,6,7)
InChIKeyMMXAQOFNMYITFM-UHFFFAOYSA-N
XLogP3.51
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 167912314) is N-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1ccc(CNc2ccnc3ccsc23)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is MMXAQOFNMYITFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S3.C2HF3O2/c1-14-21(17,18)12-3-2-9(20-12)8-16-10-4-6-15-11-5-7-19-13(10)11;3-2(4,5)1(6)7/h2-7,14H,8H2,1H3,(H,15,16);(H,6,7).
What are the key properties of N-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[(thieno[3,2-b]pyridin-7-ylamino)methyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167912314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).