[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate

C20H23F3N4O4S — CID 156902048

IUPAC[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(OC3CC(OC(=O)N4CC(N(C)C)C4)C3)nc12
InChIInChI=1S/C20H23F3N4O4S/c1-24-18(28)13-9-32-17-14(20(21,22)23)6-15(25-16(13)17)30-11-4-12(5-11)31-19(29)27-7-10(8-27)26(2)3/h6,9-12H,4-5,7-8H2,1-3H3,(H,24,28)
InChIKeyRRKDJGZWXKJMBB-UHFFFAOYSA-N
MW472.49 g/mol
LogP2.97
Rot. Bonds5

About [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate

[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate (PubChem CID 156902048) has the molecular formula C20H23F3N4O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Name[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate
PubChem CID156902048
Molecular FormulaC20H23F3N4O4S
Molecular Weight472.49 g/mol
Exact Mass472.14
IUPAC Name[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(OC3CC(OC(=O)N4CC(N(C)C)C4)C3)nc12
InChIInChI=1S/C20H23F3N4O4S/c1-24-18(28)13-9-32-17-14(20(21,22)23)6-15(25-16(13)17)30-11-4-12(5-11)31-19(29)27-7-10(8-27)26(2)3/h6,9-12H,4-5,7-8H2,1-3H3,(H,24,28)
InChIKeyRRKDJGZWXKJMBB-UHFFFAOYSA-N
XLogP2.97
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cyclopropyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 146453057
[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate
CID 153470723
1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate
CID 150625349
3-methyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylic acid
CID 146452907
2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate
CID 156902038
[(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
CID 146452822
2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
CID 151899077
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate
CID 146453431
2-propan-2-yloxyethyl 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
CID 146453054
3-[[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxymethyl]azetidine-1-carboxylic acid
CID 146453408
5-[[1-(cyclopropylcarbamoyl)azetidin-3-yl]methoxy]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453004
tert-butyl N-methyl-N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 151665081

Frequently Asked Questions

What is the IUPAC name of [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate?
The IUPAC name of [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate (CID 156902048) is [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate.
What is the SMILES notation for [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate?
The canonical SMILES for [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate is CNC(=O)c1csc2c(C(F)(F)F)cc(OC3CC(OC(=O)N4CC(N(C)C)C4)C3)nc12.
What is the InChIKey of [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate?
The InChIKey is RRKDJGZWXKJMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O4S/c1-24-18(28)13-9-32-17-14(20(21,22)23)6-15(25-16(13)17)30-11-4-12(5-11)31-19(29)27-7-10(8-27)26(2)3/h6,9-12H,4-5,7-8H2,1-3H3,(H,24,28).
What are the key properties of [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate?
[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate has a molecular weight of 472.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate is sourced from PubChem (CID 156902048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).