N-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate

C19H16F3N3O4S3 — CID 86678569

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate
SMILESCC[n+]1ccc2c(-c3nc4ccccc4s3)c(NC(C)=O)sc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H15N3OS2.CHF3O3S/c1-3-21-9-8-12-15(10-21)24-17(19-11(2)22)16(12)18-20-13-6-4-5-7-14(13)23-18;2-1(3,4)8(5,6)7/h4-10H,3H2,1-2H3;(H,5,6,7)
InChIKeyCSHQERKAKBJFOQ-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.50
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate

N-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate (PubChem CID 86678569) has the molecular formula C19H16F3N3O4S3 and a molecular weight of 503.55 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate
PubChem CID86678569
Molecular FormulaC19H16F3N3O4S3
Molecular Weight503.55 g/mol
Exact Mass503.03
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate
SMILESCC[n+]1ccc2c(-c3nc4ccccc4s3)c(NC(C)=O)sc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H15N3OS2.CHF3O3S/c1-3-21-9-8-12-15(10-21)24-17(19-11(2)22)16(12)18-20-13-6-4-5-7-14(13)23-18;2-1(3,4)8(5,6)7/h4-10H,3H2,1-2H3;(H,5,6,7)
InChIKeyCSHQERKAKBJFOQ-UHFFFAOYSA-N
XLogP4.50
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate (CID 86678569) is N-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate is CC[n+]1ccc2c(-c3nc4ccccc4s3)c(NC(C)=O)sc2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate?
The InChIKey is CSHQERKAKBJFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2.CHF3O3S/c1-3-21-9-8-12-15(10-21)24-17(19-11(2)22)16(12)18-20-13-6-4-5-7-14(13)23-18;2-1(3,4)8(5,6)7/h4-10H,3H2,1-2H3;(H,5,6,7).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate?
N-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate has a molecular weight of 503.55 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate is sourced from PubChem (CID 86678569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).