N-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate

C21H24F3N3O4S3 — CID 89438926

IUPACN-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate
SMILESCC[N+]1(CC)CCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H23N3OS2.CHF3O3S/c1-4-23(5-2)11-10-14-17(12-23)26-19(21-13(3)24)18(14)20-22-15-8-6-7-9-16(15)25-20;2-1(3,4)8(5,6)7/h6-9H,4-5,10-12H2,1-3H3;(H,5,6,7)
InChIKeyKFPQXJNGGDLLKN-UHFFFAOYSA-N
MW535.64 g/mol
LogP4.95
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate

N-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate (PubChem CID 89438926) has the molecular formula C21H24F3N3O4S3 and a molecular weight of 535.64 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate
PubChem CID89438926
Molecular FormulaC21H24F3N3O4S3
Molecular Weight535.64 g/mol
Exact Mass535.09
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate
SMILESCC[N+]1(CC)CCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H23N3OS2.CHF3O3S/c1-4-23(5-2)11-10-14-17(12-23)26-19(21-13(3)24)18(14)20-22-15-8-6-7-9-16(15)25-20;2-1(3,4)8(5,6)7/h6-9H,4-5,10-12H2,1-3H3;(H,5,6,7)
InChIKeyKFPQXJNGGDLLKN-UHFFFAOYSA-N
XLogP4.95
TPSA99.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate (CID 89438926) is N-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate is CC[N+]1(CC)CCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate?
The InChIKey is KFPQXJNGGDLLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS2.CHF3O3S/c1-4-23(5-2)11-10-14-17(12-23)26-19(21-13(3)24)18(14)20-22-15-8-6-7-9-16(15)25-20;2-1(3,4)8(5,6)7/h6-9H,4-5,10-12H2,1-3H3;(H,5,6,7).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate?
N-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate has a molecular weight of 535.64 g/mol, XLogP of 4.95, 4 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)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;trifluoromethanesulfonate is sourced from PubChem (CID 89438926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).