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

C20H22F3N3O4S — CID 1129729

IUPACethyl 5-acetyl-4-methyl-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(C)=O)c1C
InChIInChI=1S/C20H22F3N3O4S/c1-4-30-19(29)15-10(2)16(11(3)27)31-18(15)24-14(28)9-26-13-8-6-5-7-12(13)17(25-26)20(21,22)23/h4-9H2,1-3H3,(H,24,28)
InChIKeyJPTLHVZKLHZRHL-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.17
Rot. Bonds6

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

ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 1129729) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID1129729
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Nameethyl 5-acetyl-4-methyl-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(C)=O)c1C
InChIInChI=1S/C20H22F3N3O4S/c1-4-30-19(29)15-10(2)16(11(3)27)31-18(15)24-14(28)9-26-13-8-6-5-7-12(13)17(25-26)20(21,22)23/h4-9H2,1-3H3,(H,24,28)
InChIKeyJPTLHVZKLHZRHL-UHFFFAOYSA-N
XLogP4.17
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 1129729) is ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-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(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is JPTLHVZKLHZRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-4-30-19(29)15-10(2)16(11(3)27)31-18(15)24-14(28)9-26-13-8-6-5-7-12(13)17(25-26)20(21,22)23/h4-9H2,1-3H3,(H,24,28).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 457.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1129729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).