2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate

C17H17ClF3N3O4S — CID 156902038

IUPAC2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(OC3CC(NC(=O)OCCCl)C3)nc12
InChIInChI=1S/C17H17ClF3N3O4S/c1-22-15(25)10-7-29-14-11(17(19,20)21)6-12(24-13(10)14)28-9-4-8(5-9)23-16(26)27-3-2-18/h6-9H,2-5H2,1H3,(H,22,25)(H,23,26)
InChIKeyNYYNWGUAZUTWAK-UHFFFAOYSA-N
MW451.85 g/mol
LogP3.55
Rot. Bonds6

About 2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate

2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate (PubChem CID 156902038) has the molecular formula C17H17ClF3N3O4S and a molecular weight of 451.85 g/mol. Its IUPAC name is 2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate
PubChem CID156902038
Molecular FormulaC17H17ClF3N3O4S
Molecular Weight451.85 g/mol
Exact Mass451.06
IUPAC Name2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(OC3CC(NC(=O)OCCCl)C3)nc12
InChIInChI=1S/C17H17ClF3N3O4S/c1-22-15(25)10-7-29-14-11(17(19,20)21)6-12(24-13(10)14)28-9-4-8(5-9)23-16(26)27-3-2-18/h6-9H,2-5H2,1H3,(H,22,25)(H,23,26)
InChIKeyNYYNWGUAZUTWAK-UHFFFAOYSA-N
XLogP3.55
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] N-[2-(trifluoromethoxy)ethyl]carbamate
CID 153470723
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
[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate
CID 156902048
2-propan-2-yloxyethyl 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
CID 146453054
2,2-dimethylpropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]azetidin-3-yl]carbamate
CID 151274726
1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate
CID 150625349
cyclopropyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 146453057
[(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
CID 146452822
5-[[1-(cyclopropylcarbamoyl)azetidin-3-yl]methoxy]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453004
3-[[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxymethyl]azetidine-1-carboxylic acid
CID 146453408
3-methyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylic acid
CID 146452907
cyclopropyl N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 152733271

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate?
The IUPAC name of 2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate (CID 156902038) is 2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate?
The canonical SMILES for 2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate is CNC(=O)c1csc2c(C(F)(F)F)cc(OC3CC(NC(=O)OCCCl)C3)nc12.
What is the InChIKey of 2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate?
The InChIKey is NYYNWGUAZUTWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O4S/c1-22-15(25)10-7-29-14-11(17(19,20)21)6-12(24-13(10)14)28-9-4-8(5-9)23-16(26)27-3-2-18/h6-9H,2-5H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate?
2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate has a molecular weight of 451.85 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl]carbamate is sourced from PubChem (CID 156902038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).