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

C20H18F3N3O4S2 — CID 53338846

IUPACN-[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
SMILESCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N3O2S2.C2HF3O2/c1-10(22)19-17-16(18-20-13-5-3-4-6-14(13)24-18)12-7-8-21(11(2)23)9-15(12)25-17;3-2(4,5)1(6)7/h3-6H,7-9H2,1-2H3,(H,19,22);(H,6,7)
InChIKeySUXTVYDESNXILW-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.52
Rot. Bonds2

About 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

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 (PubChem CID 53338846) has the molecular formula C20H18F3N3O4S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID53338846
Molecular FormulaC20H18F3N3O4S2
Molecular Weight485.51 g/mol
Exact Mass485.07
IUPAC NameN-[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
SMILESCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N3O2S2.C2HF3O2/c1-10(22)19-17-16(18-20-13-5-3-4-6-14(13)24-18)12-7-8-21(11(2)23)9-15(12)25-17;3-2(4,5)1(6)7/h3-6H,7-9H2,1-2H3,(H,19,22);(H,6,7)
InChIKeySUXTVYDESNXILW-UHFFFAOYSA-N
XLogP4.52
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)=O)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is SUXTVYDESNXILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2.C2HF3O2/c1-10(22)19-17-16(18-20-13-5-3-4-6-14(13)24-18)12-7-8-21(11(2)23)9-15(12)25-17;3-2(4,5)1(6)7/h3-6H,7-9H2,1-2H3,(H,19,22);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 485.51 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53338846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).