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

C44H55F6N6O8S6+ — CID 159224797

IUPACN-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;deuterioethane;ethyl trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESCCN1CCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1.CCOS(=O)(=O)C(F)(F)F.CC[N+]1(CC)CCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1.O=S(=O)(O)C(F)(F)F.[2H]CC
InChIInChI=1S/C20H23N3OS2.C18H19N3OS2.C3H5F3O3S.C2H6.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;1-3-21-9-8-12-15(10-21)24-17(19-11(2)22)16(12)18-20-13-6-4-5-7-14(13)23-18;1-2-9-10(7,8)3(4,5)6;1-2;2-1(3,4)8(5,6)7/h6-9H,4-5,10-12H2,1-3H3;4-7H,3,8-10H2,1-2H3,(H,19,22);2H2,1H3;1-2H3;(H,5,6,7)/p+1/i;;;1D;
InChIKeyKSDOEAXFLATALH-JLMMQWLNSA-O
MW1103.35 g/mol
LogP11.55
Rot. Bonds9

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

N-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;deuterioethane;ethyl trifluoromethanesulfonate;trifluoromethanesulfonic acid (PubChem CID 159224797) has the molecular formula C44H55F6N6O8S6+ and a molecular weight of 1103.35 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;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;deuterioethane;ethyl trifluoromethanesulfonate;trifluoromethanesulfonic acid.

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;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;deuterioethane;ethyl trifluoromethanesulfonate;trifluoromethanesulfonic acid
PubChem CID159224797
Molecular FormulaC44H55F6N6O8S6+
Molecular Weight1103.35 g/mol
Exact Mass1102.24
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;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;deuterioethane;ethyl trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESCCN1CCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1.CCOS(=O)(=O)C(F)(F)F.CC[N+]1(CC)CCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1.O=S(=O)(O)C(F)(F)F.[2H]CC
InChIInChI=1S/C20H23N3OS2.C18H19N3OS2.C3H5F3O3S.C2H6.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;1-3-21-9-8-12-15(10-21)24-17(19-11(2)22)16(12)18-20-13-6-4-5-7-14(13)23-18;1-2-9-10(7,8)3(4,5)6;1-2;2-1(3,4)8(5,6)7/h6-9H,4-5,10-12H2,1-3H3;4-7H,3,8-10H2,1-2H3,(H,19,22);2H2,1H3;1-2H3;(H,5,6,7)/p+1/i;;;1D;
InChIKeyKSDOEAXFLATALH-JLMMQWLNSA-O
XLogP11.55
TPSA184.96 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.35
LogP ≤ 511.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze N-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;deuterioethane;ethyl trifluoromethanesulfonate;trifluoromethanesulfonic acid with MolForge

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide
CID 49853292
N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 53338846
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide;2,2,2-trifluoroacetic acid
CID 53338855
CID 60138097
CID 60138097
N-[3-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
CID 71007366
N-[3-(1,3-benzothiazol-2-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
CID 71007437
2-Acetamido-3-(benzo[d]thiazol-2-yl)-6-ethylthieno[2,3-c]pyridin-6-ium trifluoromethanesulfonate
CID 86678569
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
3-(1,3-benzothiazol-2-yl)-N-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;3,3-difluorobut-1-ene;ethene;methanamine;2-[2-(2-phenylethyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole
CID 144467238
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[4-[2-[3-(1,3-benzothiazol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]phenyl]propanamide
CID 144467256
acetaldehyde;3-(1,3-benzothiazol-2-yl)-6,6-diethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-amine;methyl trifluoromethanesulfinate
CID 144474131
N-[(5R,7S)-7-[[2-[2-acetamido-5-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-6-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
CID 145202042

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;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;deuterioethane;ethyl trifluoromethanesulfonate;trifluoromethanesulfonic acid?
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;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;deuterioethane;ethyl trifluoromethanesulfonate;trifluoromethanesulfonic acid (CID 159224797) 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;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;deuterioethane;ethyl trifluoromethanesulfonate;trifluoromethanesulfonic acid.
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;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;deuterioethane;ethyl trifluoromethanesulfonate;trifluoromethanesulfonic acid?
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;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;deuterioethane;ethyl trifluoromethanesulfonate;trifluoromethanesulfonic acid is CCN1CCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1.CCOS(=O)(=O)C(F)(F)F.CC[N+]1(CC)CCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1.O=S(=O)(O)C(F)(F)F.[2H]CC.
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;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;deuterioethane;ethyl trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The InChIKey is KSDOEAXFLATALH-JLMMQWLNSA-O. The full InChI is InChI=1S/C20H23N3OS2.C18H19N3OS2.C3H5F3O3S.C2H6.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;1-3-21-9-8-12-15(10-21)24-17(19-11(2)22)16(12)18-20-13-6-4-5-7-14(13)23-18;1-2-9-10(7,8)3(4,5)6;1-2;2-1(3,4)8(5,6)7/h6-9H,4-5,10-12H2,1-3H3;4-7H,3,8-10H2,1-2H3,(H,19,22);2H2,1H3;1-2H3;(H,5,6,7)/p+1/i;;;1D;.
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;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;deuterioethane;ethyl trifluoromethanesulfonate;trifluoromethanesulfonic acid?
N-[3-(1,3-benzothiazol-2-yl)-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;deuterioethane;ethyl trifluoromethanesulfonate;trifluoromethanesulfonic acid has a molecular weight of 1103.35 g/mol, XLogP of 11.55, 9 rotatable bonds, 3 hydrogen bond donors, and 14 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;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;deuterioethane;ethyl trifluoromethanesulfonate;trifluoromethanesulfonic acid is sourced from PubChem (CID 159224797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).