methyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

C18H21F3N4O3S — CID 146452811

IUPACmethyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
SMILESCCNC(=O)CN1CCN(c2cc(C(F)(F)F)c3scc(C(=O)OC)c3n2)CC1
InChIInChI=1S/C18H21F3N4O3S/c1-3-22-14(26)9-24-4-6-25(7-5-24)13-8-12(18(19,20)21)16-15(23-13)11(10-29-16)17(27)28-2/h8,10H,3-7,9H2,1-2H3,(H,22,26)
InChIKeyHTUSUUMPMPUUKA-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.36
Rot. Bonds5

About methyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

methyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 146452811) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is methyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
PubChem CID146452811
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Namemethyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
SMILESCCNC(=O)CN1CCN(c2cc(C(F)(F)F)c3scc(C(=O)OC)c3n2)CC1
InChIInChI=1S/C18H21F3N4O3S/c1-3-22-14(26)9-24-4-6-25(7-5-24)13-8-12(18(19,20)21)16-15(23-13)11(10-29-16)17(27)28-2/h8,10H,3-7,9H2,1-2H3,(H,22,26)
InChIKeyHTUSUUMPMPUUKA-UHFFFAOYSA-N
XLogP2.36
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate with MolForge

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Related Compounds

[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-(cyclopropylmethyl)carbamate
CID 146453393
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(1S)-1-cyclopropylethyl]carbamate
CID 146490477
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[(2S)-butan-2-yl]carbamate
CID 146490774
Ugt8-IN-1
CID 146490788
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-[2-(trifluoromethoxy)ethyl]carbamate
CID 151854375
[1-[3-(Methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate
CID 146452756
[1-[3-(Methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-[(dimethylamino)methyl]azetidine-1-carboxylate
CID 146452958
N-methyl-5-[4-(2-propan-2-yloxyacetyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453045
5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453136
2-[4-[3-(azetidine-1-carbonyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 146453223
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] N-propan-2-ylcarbamate
CID 146453321
N-methyl-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453340

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (CID 146452811) is methyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate is CCNC(=O)CN1CCN(c2cc(C(F)(F)F)c3scc(C(=O)OC)c3n2)CC1.
What is the InChIKey of methyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The InChIKey is HTUSUUMPMPUUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-3-22-14(26)9-24-4-6-25(7-5-24)13-8-12(18(19,20)21)16-15(23-13)11(10-29-16)17(27)28-2/h8,10H,3-7,9H2,1-2H3,(H,22,26).
What are the key properties of methyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
methyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 430.45 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 146452811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).