ethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate

C19H22F3N3O3S — CID 1129731

IUPACethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc(C)c1C
InChIInChI=1S/C19H22F3N3O3S/c1-4-28-18(27)15-10(2)11(3)29-17(15)23-14(26)9-25-13-8-6-5-7-12(13)16(24-25)19(20,21)22/h4-9H2,1-3H3,(H,23,26)
InChIKeyPRCUVIANJTUXDP-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.27
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 1129731) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID1129731
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc(C)c1C
InChIInChI=1S/C19H22F3N3O3S/c1-4-28-18(27)15-10(2)11(3)29-17(15)23-14(26)9-25-13-8-6-5-7-12(13)16(24-25)19(20,21)22/h4-9H2,1-3H3,(H,23,26)
InChIKeyPRCUVIANJTUXDP-UHFFFAOYSA-N
XLogP4.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 1129731) is ethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is PRCUVIANJTUXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3S/c1-4-28-18(27)15-10(2)11(3)29-17(15)23-14(26)9-25-13-8-6-5-7-12(13)16(24-25)19(20,21)22/h4-9H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 429.46 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1129731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).